Alexander Tropsha

University of North Carolina at Chapel Hill

Computer ScienceMedicineBiochemistry, Genetics and Molecular Biology

Pilot corpus only

This score is computed over theSindex pilot corpus and does not cover the full scientific literature. Scores are relative to papers we have ingested — papers, authors, and institutions outside the pilot are not represented. Methodology.

Top 1%percentile

7.9Author DataRank

Indexed papers

18in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Why this DataRank?

An author's DataRank is the sum of the DataRanks of all 18 indexed papers attributed to them. A prolific author with many moderate-impact papers can outrank one with a single high-impact paper.

Author scores recompute whenever paper DataRanks are refreshed, so this number lags the underlying paper scores by at most one batch run.

Read the full methodology →

The highest-impact dataset this researcher has shared, ranked by DataRank — the single contribution doing the most to lift their data-sharing standing.

CATMoS: Collaborative Acute Toxicity Modeling Suite

Environmental Health Perspectives(2021)10.1289/ehp8495

Top 4%

4.9DataRank

Top 4%142 citations

Agnes L. Karmaus, Jeremy Fitzpatrick, Grace Patlewicz, Prachi Pradeep, Domenico Alberga +95 more

Papers

Driven by 159 papers — median percentile 33. Top paper: “Systems chemical biology”.

Systems chemical biology

Nature Chemical Biology(2007)10.1038/nchembio0807-447

N/A

8.5DataRank · unranked

139 citations

Alexander Tropsha, Jean-Loup Faulon, Mark D Rintoul, Tudor I Oprea

CATMoS: Collaborative Acute Toxicity Modeling Suite

Environmental Health Perspectives(2021)10.1289/ehp8495

Top 4%

4.9DataRank

Top 4%142 citations

Agnes L. Karmaus, Jeremy Fitzpatrick, Grace Patlewicz, Prachi Pradeep, Domenico Alberga +95 more

Recent progress on cheminformatics approaches to epigenetic drug discovery

Drug Discovery Today(2020)10.1016/j.drudis.2020.09.021

N/A

1.5DataRank · unranked

58 citations

Norberto Sánchez‐Cruz, Fernando D. Prieto‐Martínez, Vinícius M. Alves, Hudson P. Santos, Eugene Muratov +3 more

A Biomedical Knowledge Graph System to Propose Mechanistic Hypotheses for Real-World Environmental Health Observations: Cohort Study and Informatics Application

JMIR Medical Informatics(2021)10.2196/26714

N/A

1.1DataRank · unranked

21 citations

Chris Bizon, Frederick W. Miller, Shepherd H. Schurman, Charles Schmitt, William Xue +4 more

QSAR without borders

Chemical Society Reviews(2020)10.1039/d0cs00098a

N/A

1.0DataRank · unranked

870 citations

Jürgen Bajorath, Robert P. Sheridan, Igor V. Tetko, Dmitry Filimonov, Vladimir Poroikov +14 more

A critical overview of computational approaches employed for COVID-19 drug discovery

Chemical Society Reviews(2021)10.1039/d0cs01065k

N/A

0.804DataRank · unranked

212 citations

Rommie E. Amaro, Carolina Horta Andrade, Nathan Brown, Sean Ekins, Denis Fourches +14 more

COVID-KOP: integrating emerging COVID-19 data with the ROBOKOP database

Bioinformatics(2020)10.1093/bioinformatics/btaa718

Top 26%

0.781DataRank

Top 26%21 citations

Tesia Bobrowski, Michael Li, Yaphet Kebede, Patrick Wang, Phillips Owen +6 more

ROBOKOP KG and KGB: Integrated Knowledge Graphs from Federated Sources

Journal of Chemical Information and Modeling(2019)10.1021/acs.jcim.9b00683

N/A

0.628DataRank · unranked

65 citations

Steven Cox, James Balhoff, Yaphet Kebede, Patrick Wang, Kenneth Morton +3 more

Small molecule antiviral compound collection (SMACC): A comprehensive, highly curated database to support the discovery of broad-spectrum antiviral drug molecules

Antiviral Research(2023)10.1016/j.antiviral.2023.105620

Top 35%

0.564DataRank

Top 35%14 citations

Cleber C. Melo‐Filho, Daniel Korn, Richard T. Eastman, Ganesha Rai, Anton Simeonov +4 more

Knowledge-based approaches to drug discovery for rare diseases

Drug Discovery Today(2021)10.1016/j.drudis.2021.10.014

N/A

0.564DataRank · unranked

42 citations

Daniel Korn, Vera Pervitsky, Andrew Thieme, Stephen J. Capuzzi, Nancy Baker +6 more

HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries

Molecular Informatics(2023)10.1002/minf.202300207

N/A

0.515DataRank · unranked

30 citations

James Wellnitz, Travis Maxfield, Alexander Tropsha, Konstantin I. Popov

AI-driven discovery of synergistic drug combinations against pancreatic cancer

Nature Communications(2025)10.1038/s41467-025-56818-6

N/A

0.494DataRank · unranked

26 citations

Sankalp Jain, Elena Barnaeva, Wengong Jin, Joshua E. Hochuli, Zina Itkin +14 more

Phosphorylation-activated G protein signaling stabilizes TCP14 and JAZ3 to repress JA signaling and enhance plant immunity

Molecular Plant(2025)10.1016/j.molp.2025.06.004

N/A

0.479DataRank · unranked

13 citations

Natalie Hewitt, Lucía Jordá, Tigran M. Abramyan, Josh Tolliver, Janice L. Jones +8 more

Defining clinical outcome pathways

Drug Discovery Today(2022)10.1016/j.drudis.2022.02.008

N/A

0.464DataRank · unranked

21 citations

Andrew Thieme, Vinícius M. Alves, Michael Yeakey, Joyce Villa Verde Bastos Borba, Stephen J. Capuzzi +10 more

A Systems Biology Workflow for Drug and Vaccine Repurposing: Identifying Small-Molecule BCG Mimics to Reduce or Prevent COVID-19 Mortality

Pharmaceutical Research(2020)10.1007/s11095-020-02930-9

N/A

0.457DataRank · unranked

20 citations

Alexander Tropsha, Rima Hajjo

Computer-Aided Discovery of New Solubility-Enhancing Drug Delivery System

Biomolecules(2020)10.3390/biom10060913

N/A

0.449DataRank · unranked

19 citations

Eugene Muratov, Vinícius M. Alves, Alexander Tropsha, Judyta Cielecka‐Piontek, Mikołaj Mizera

Praemonitus praemunitus: can we forecast and prepare for future viral disease outbreaks?

FEMS Microbiology Reviews(2023)10.1093/femsre/fuad048

N/A

0.434DataRank · unranked

17 citations

Tesia Bobrowski, Holli‐Joi Martin, Jon-Michael Beasley, Aneri Kothari, Trevor Phares +8 more

Vaccination Against Pneumonia May Provide Genotype-Specific Protection Against Alzheimer’s Disease

Journal of Alzheimer s Disease(2023)10.3233/jad-230088

N/A

0.434DataRank · unranked

17 citations

Matt Duan, Amanda M. Simanek, Rachel Holmes, Olivia Bagley, Aravind Lathika Rajendrakumar +7 more

Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds

Journal of Medicinal Chemistry(2023)10.1021/acs.jmedchem.3c00482

N/A

0.406DataRank · unranked

14 citations

Adam Yasgar, James Wellnitz, Ganesha Rai, Marielle Rath, Rodolpho C. Braga +6 more

Cheminformatics-Guided Cell-Free Exploration of Peptide Natural Products

Journal of the American Chemical Society(2024)10.1021/jacs.3c11306

N/A

0.385DataRank · unranked

12 citations

Joshua E. Hochuli, Patric W. Sadecki, Takayuki Katoh, Hiroaki Suga, Leslie M. Hicks +4 more

COVID-19 Knowledge Extractor (COKE): A Curated Repository of Drug–Target Associations Extracted from the CORD-19 Corpus of Scientific Publications on COVID-19

Journal of Chemical Information and Modeling(2021)10.1021/acs.jcim.1c01285

Top 48%

0.370DataRank

Top 48%5 citations

Vera Pervitsky, Tesia Bobrowski, Vinícius M. Alves, Charles Schmitt, Chris Bizon +6 more

STopTox: An In-Silico Alternative to Animal Testing for Acute Systemic and TOPical TOXicity

ChemRxiv(2020)10.26434/chemrxiv.13283930.v1

N/A

0.360DataRank · unranked

10 citations

Vinícius M. Alves, Rodolpho C. Braga, Daniel Korn, Kirsten E. Overdahl, Arthur C. Silva +9 more

Recent progress on cheminformatics approaches to epigenetic drug discovery

UNC Libraries(2024)10.17615/8ce8-1w83

N/A

0.360DataRank · unranked

10 citations

Zoe L. Sessions, Vinícius M. Alves, Hudson P. Santos, Eugene Muratov, Alexander Tropsha +3 more

COVID-KOP: Integrating Emerging COVID-19 Data with the ROBOKOP Database

ChemRxiv(2020)10.26434/chemrxiv.12462623

Top 50%

0.348DataRank

Top 50%6 citations

Tesia Bobrowski, Michael Li, Yaphet Kebede, Patrick Wang, Phillips Owen +6 more

Small Molecule Antiviral Compound Collection (SMACC): a database to support the discovery of broad-spectrum antiviral drug molecules

bioRxiv (Cold Spring Harbor Laboratory)(2022)10.1101/2022.07.09.499397

Top 52%

0.333DataRank

Top 52%5 citations

Cleber C. Melo‐Filho, Daniel Korn, Richard T. Eastman, Ganesha Rai, Anton Simeonov +4 more

A Novel Machine Learning Model and a Web Portal for Predicting the Human Skin Sensitization Effects of Chemical Agents

Toxics(2024)10.3390/toxics12110803

N/A

0.330DataRank · unranked

8 citations

José Teófilo Moreira‐Filho, Holli‐Joi Martin, James Wellnitz, Miguel Canamary Otoch, Marielle Rath +4 more

A semantic similarity based methodology for predicting protein-protein interactions: Evaluation with P53-interacting kinases

Journal of Biomedical Informatics(2020)10.1016/j.jbi.2020.103579

N/A

0.312DataRank · unranked

7 citations

Xialan Dong, Ruhi Rai, Laura Christopherson, Weifan Zheng, Alexander Tropsha +2 more

Comparing Graph Representations of Protein Structure for Mining Family-Specific Residue-Based Packing Motifs

UNC Libraries(2021)10.17615/8egy-m089

N/A

0.241DataRank · unranked

4 citations

Jun Huan, Jan M. Prins, Wei Wang, Alexander Tropsha, Jack Snoeyink +1 more

COVID-KOP: Integrating Emerging COVID-19 Data with the ROBOKOP Database

ChemRxiv(2020)10.26434/chemrxiv.12462623.v1

Top 63%

0.220DataRank

Top 63%3 citations

Tesia Bobrowski, Michael Li, Yaphet Kebede, Patrick Wang, Phillips Owen +6 more

Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles

ChemRxiv(2022)10.26434/chemrxiv-2022-h64sb

Top 63%

0.215DataRank

Top 63%2 citations

Daniel Korn, Vinícius M. Alves, Eugene Muratov, Alexander Tropsha, Andrew Thieme

Use of in Vitro HTS-Derived Concentration–Response Data as Biological Descriptors Improves the Accuracy of QSAR Models of in Vivo Toxicity

UNC Libraries(2020)10.17615/k02h-ck43

N/A

0.208DataRank · unranked

3 citations

Richard, Ann, Hao Zhu, Hao Tang, Ivan Rusyn, Alexander Sedykh +2 more

HIV-1 protease function and structure studies with the simplicial neighborhood analysis of protein packing method

UNC Libraries(2020)10.17615/v9nj-0s84

N/A

0.208DataRank · unranked

3 citations

Andrew H. Kaplan, Shuxing Zhang, Alexander Tropsha

The Six Ds of Exponentials and drug discovery: A path toward reversing Eroom’s law

Drug Discovery Today(2025)10.1016/j.drudis.2025.104341

N/A

0.208DataRank · unranked

3 citations

Holli‐Joi Martin, Artem Cherkasov, Alexander Tropsha

In silico Drug Discovery: Bridging the Gaps in Preclinical Translation

Drug Discovery Today(2025)10.1016/j.drudis.2025.104567

N/A

0.208DataRank · unranked

3 citations

Hannah M. Baskir, A Grossman, Suchismita Chandran, Shyam Rele, Matthew D. Hall +4 more

Breaking the Phalanx: Overcoming Bacterial Drug Resistance with Quorum Sensing Inhibitors that Enhance Therapeutic Activity of Antibiotics

bioRxiv (Cold Spring Harbor Laboratory)(2025)10.1101/2025.01.17.633658

N/A

0.208DataRank · unranked

3 citations

Dorjbal Dorjsuren, Sankalp Jain, Marielle Rath, Ricardo Scheufen Tieghi, Alexander Tropsha +4 more

PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular Docking

arXiv (Cornell University)(2023)10.48550/arxiv.2307.12090

N/A

0.165DataRank · unranked

2 citations

Konstantin I. Popov, David Ryan Koes, Alexander Tropsha, Michael Brocidiacono

COVID-19 Knowledge Extractor (COKE): A Tool and a Web Portal to Extract Drug - Target Protein Associations from the CORD-19 Corpus of Scientific Publications on COVID-19

ChemRxiv(2020)10.26434/chemrxiv.13289222.v1

Top 70%

0.165DataRank

Top 70%2 citations

Vera Pervitsky, Tesia Bobrowski, Vinícius M. Alves, Charles Schmitt, Cristopher Bizon +6 more

Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds.

ChemRxiv(2023)10.26434/chemrxiv-2023-r78sj

N/A

0.165DataRank · unranked

2 citations

Adam Yasgar, James Wellnitz, Ganesha Bantukallu, Marielle Rath, Rodolpho C. Braga +6 more

Sequence and structure conservation analysis of the key coronavirus proteins supports the feasibility of discovering broad-spectrum antiviral medications.

ChemRxiv(2022)10.26434/chemrxiv-2022-zg88d

N/A

0.104DataRank · unranked

1 citations

Tesia Bobrowski, Holli‐Joi Martin, Zoe L. Sessions, Konstantin I. Popov, Nathaniel J. Moorman +4 more

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

ChemRxiv(2020)10.26434/chemrxiv.12691943

N/A

0.104DataRank · unranked

1 citations

Boris Ginsburg, Alexander Tropsha, Olexandr Isayev, Mariya Popova

Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods

UNC Libraries(2020)10.17615/m8fg-1815

N/A

0DataRank · unranked

0 citations

Alexander Tropsha, Ivan Rusyn, Regina Politi

Integrative Approaches for Predicting In Vivo Effects of Chemicals from their Structural Descriptors and the Results of Short-Term Biological Assays

UNC Libraries(2020)10.17615/adr5-3995

N/A

0DataRank · unranked

0 citations

Alexander Sedykh, Ivan Rusyn, Alexander Tropsha, Yen Low

Local kernel canonical correlation analysis with application to virtual drug screening

UNC Libraries(2020)10.17615/v055-3y21

N/A

0DataRank · unranked

0 citations

Yufeng Liu, Chris Grulke, Alexander Tropsha, J. S. Marron, Daniel V. Samarov

Predicting Binding Affinity of CSAR Ligands Using Both Structure-Based and Ligand-Based Approaches

UNC Libraries(2020)10.17615/733t-6r44

N/A

0DataRank · unranked

0 citations

Nikolay V. Dokholyan, Eugene Muratov, Feng Ding, Denis Fourches, Alexander Tropsha

Predictive Modeling of Chemical Hazard by Integrating Numerical Descriptors of Chemical Structures and Short-term Toxicity Assay Data

UNC Libraries(2020)10.17615/b2yw-0m62

N/A

0DataRank · unranked

0 citations

Alexander Sedykh, Yen Low, Kathryn Z. Guyton, Alexander Tropsha, Ivan Rusyn

Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species

UNC Libraries(2020)10.17615/ak24-6t77

Top 100%

0DataRank

Top 100%0 citations

Denis Fourches, J. Z. Reed, Julie C. Barnes, Nicola C. Day, Alexander Tropsha +1 more

Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

UNC Libraries(2020)10.17615/x095-3q76

N/A

0DataRank · unranked

0 citations

Carolina Horta Andrade, Eugene Muratov, Vinícius M. Alves, Alexander Tropsha, Denis Fourches +2 more

Development, Validation, and Use of Quantitative Structure−Activity Relationship Models of 5-Hydroxytryptamine (2B) Receptor Ligands to Identify Novel Receptor Binders and Putative Valvulopathic Compounds among Common Drugs

Figshare(2020)10.17615/34gp-xv08

N/A

0DataRank · unranked

0 citations

Alexander Tropsha, Bryan L. Roth, Rima Hajjo, Alexander Golbraikh, Vincent Setola +2 more

Predicting Drug-Induced Hepatotoxicity Using QSAR and Toxicogenomics Approaches

Figshare(2020)10.17615/d9xv-0d77

N/A

0DataRank · unranked

0 citations

Tetsuro Urushidani, Yohsuke Minowa, Ivan Rusyn, В. Н. Кузьмин, Denis Fourches +8 more

HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data

UNC Libraries(2020)10.17615/a39s-h534

N/A

0DataRank · unranked

0 citations

Denis Fourches, Alexander Tropsha, Maria F. Sassano, Bryan L. Roth

Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity

UNC Libraries(2020)10.17615/p7aa-4h44

N/A

0DataRank · unranked

0 citations

Vinícius M. Alves, Carolina Horta Andrade, Eugene Muratov, Rodolpho C. Braga, Luciano M. Lião +3 more

A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth

UNC Libraries(2020)10.17615/3at9-jd55

N/A

0DataRank · unranked

0 citations

Elebeoba E. May, Tudor I. Oprea, Andrei Leitão, Alexander Tropsha

Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods

Journal of Chemical Information and Modeling(2021)10.1021/acs.jcim.0c01164

N/A

0DataRank · unranked

103 citations

Vishal B. Siramshetty, Vinícius M. Alves, Eugene Muratov, Nicole Kleinstreuer, Alexander Tropsha +4 more

Novel computational models offer alternatives to animal testing for assessing eye irritation and corrosion potential of chemicals

Artificial Intelligence in the Life Sciences(2021)10.1016/j.ailsci.2021.100028

N/A

0DataRank · unranked

30 citations

Joyce Villa Verde Bastos Borba, Vinícius M. Alves, Steven U.S. Hall, Nicholas Furnham, Nicole Kleinstreuer +4 more

Generating folded protein structures with a lattice chain growth algorithm

UNC Libraries(2021)10.17615/y0kk-cy88

N/A

0DataRank · unranked

0 citations

Tamar Schlick, Hin Hark Gan, Alexander Tropsha

Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite

Environmental Health Perspectives(2021)10.1289/ehp10369

N/A

0DataRank · unranked

31 citations

Agnes L. Karmaus, Jeremy Fitzpatrick, Grace Patlewicz, Prachi Pradeep, Domenico Alberga +95 more

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

ChemRxiv(2021)10.26434/chemrxiv.14045072.v1

N/A

0DataRank · unranked

12 citations

Niles Huang, Stephen J. Capuzzi, Dmytro S. Radchenko, Olena Savych, Yuriy S. Moroz +5 more

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

ChemRxiv(2021)10.26434/chemrxiv.14045072

N/A

0DataRank · unranked

3 citations

Niles Huang, Stephen J. Capuzzi, Dmytro S. Radchenko, Olena Savych, Yurii S. Moroz +5 more

Data Set Modelability by QSAR

Figshare(2021)10.17615/c343-bx61

N/A

0DataRank · unranked

0 citations

Eugene Muratov, Alexander Golbraikh, Denis Fourches, Alexander Tropsha

Scoring protein interaction decoys using exposed residues (SPIDER): A novel multibody interaction scoring function based on frequent geometric patterns of interfacial residues

UNC Libraries(2021)10.17615/js7p-we48

N/A

0DataRank · unranked

0 citations

Raed Khashan, Weifan Zheng, Alexander Tropsha

Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds

Communications Chemistry(2022)10.1038/s42004-022-00733-0

N/A

0DataRank · unranked

106 citations

Niles Huang, Stephen J. Capuzzi, Dmytro S. Radchenko, Olena Savych, Yuriy S. Moroz +5 more

Conserved coronavirus proteins as targets of broad-spectrum antivirals

Antiviral Research(2022)10.1016/j.antiviral.2022.105360

N/A

0DataRank · unranked

38 citations

Tesia Bobrowski, Holli‐Joi Martin, Zoe L. Sessions, Konstantin I. Popov, Nathaniel J. Moorman +4 more

Analyzing the Systems Biology Effects of COVID-19 mRNA Vaccines to Assess Their Safety and Putative Side Effects

Pathogens(2022)10.3390/pathogens11070743

N/A

0DataRank · unranked

24 citations

Dima A. Sabbah, Alexander Tropsha, Rima Hajjo

Allosteric Binders of ACE2 Are Promising Anti-SARS-CoV-2 Agents

ACS Pharmacology & Translational Science(2022)10.1021/acsptsci.2c00049

N/A

0DataRank · unranked

23 citations

Sankalp Jain, Cleber C. Melo‐Filho, Zoe L. Sessions, Tesia Bobrowski, Jun Choe +10 more

PreS/MD: Predictor of Sensitization Hazard for Chemical Substances Released From Medical Devices

Toxicological Sciences(2022)10.1093/toxsci/kfac078

N/A

0DataRank · unranked

10 citations

Joyce Villa Verde Bastos Borba, Rodolpho C. Braga, Daniel Korn, Nicole Kleinstreuer, Kevin Causey +4 more

Praemonitus praemunitus : can we forecast and prepare for future viral disease outbreaks?

(2022)10.22541/au.166490960.04750244/v1

N/A

0DataRank · unranked

3 citations

Tesia Bobrowski, Holli-Joi Martin, Jon-Michael T. Beasley, Aneri Kothari, Trevor Phares +7 more

BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening

ChemRxiv(2022)10.26434/chemrxiv-2022-3qc9t-v2

N/A

0DataRank · unranked

3 citations

Paul Francoeur, Rishal Aggarwal, Konstantin I. Popov, David Ryan Koes, Alexander Tropsha +1 more

PreSS/MD: Predictor of Skin Sensitization Caused by Chemicals Leaching from Medical Devices

ChemRxiv(2022)10.26434/chemrxiv-2022-z53kg

N/A

0DataRank · unranked

0 citations

Vinícius M. Alves, Rodolpho C. Braga, Daniel Korn, Nicole Kleinstreuer, Kevin Causey +4 more

TEXT MINING OF THE PEOPLE’S PHARMACY RADIO SHOW TRANSCRIPTS CAN IDENTIFY NOVEL DRUG REPURPOSING HYPOTHESES

medRxiv(2022)10.1101/2022.02.02.22270107

N/A

0DataRank · unranked

0 citations

Jon-Michael Beasley, Daniel Korn, Saad Mohammad Abrar, Cleber C. Melo‐Filho, Eugene Muratov +5 more

Surely you are joking, Mr Docking!

Chemical Society Reviews(2023)10.1039/d2cs00948j

N/A

0DataRank · unranked

33 citations

Tudor I. Oprea, Alexander Tropsha, Artem Cherkasov, Francesco Gentile

Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles

ChemRxiv(2023)10.26434/chemrxiv-2023-rnc4l

N/A

0DataRank · unranked

3 citations

James Wellnitz, Holli‐Joi Martin, Cleber C. Melo‐Filho, Joshua E. Hochuli, Guilherme Martins Silva +10 more

One size does not fit all: revising traditional paradigms for QSAR-based virtual screenings.

ChemRxiv(2023)10.26434/chemrxiv-2023-9cw9v

N/A

0DataRank · unranked

2 citations

Sankalp Jain, Joshua E. Hochuli, Travis Maxfield, Eugene Muratov, Alexander Tropsha +2 more

BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening

ChemRxiv(2023)10.26434/chemrxiv-2022-3qc9t-v3

N/A

0DataRank · unranked

1 citations

Paul Francoeur, Rishal Aggarwal, Konstantin I. Popov, David Ryan Koes, Alexander Tropsha +1 more

SALSA: Semantically-Aware Latent Space Autoencoder

arXiv (Cornell University)(2023)10.48550/arxiv.2310.02744

N/A

0DataRank · unranked

0 citations

Travis Maxfield, Alexander Tropsha, Shawn M. Gomez, Kathryn E. Kirchoff

A data science roadmap for open science organizations engaged in early-stage drug discovery

Nature Communications(2024)10.1038/s41467-024-49777-x

N/A

0DataRank · unranked

23 citations

Aled Edwards, Ola Engkvist, Judith Günther, Matthew Hartley, David G. Hulcoop +19 more

STOPLIGHT: A Hit Scoring Calculator

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.4c00412

N/A

0DataRank · unranked

7 citations

Holli‐Joi Martin, Mohammad Anwar Hossain, Marielle Rath, Colton Fox, Konstantin I. Popov +4 more

QSAR Modeling of SARS-CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS-CoV-2

UNC Libraries(2024)10.17615/e3ey-m991

N/A

0DataRank · unranked

6 citations

Scott S. Auerbach, Charles Schmitt, Cleber C. Melo‐Filho, Daniel Korn, Eugene N. Muratov +3 more

A critical overview of computational approaches employed for COVID-19 drug discovery

UNC Libraries(2024)10.17615/bwe6-fp72

N/A

0DataRank · unranked

5 citations

Kenneth M. Merz, Matthew H. Todd, José L. Medina‐Franco, Sean Ekins, Alexey Zakharov +14 more

Synthesis and structure activity relationships of DCLK1 kinase inhibitors based on a 5,11-dihydro-6H-benzo[e]pyrimido[5,4-b] [1,4]diazepin-6-one scaffold

Figshare(2024)10.17615/8hj7-0260

N/A

0DataRank · unranked

4 citations

Stephen J. Capuzzi, Kenneth D. Westover, Eugene Muratov, Jinhua Wang, Wayne Harshbarger +7 more

ExEmPLAR (Extracting, Exploring, and Embedding Pathways Leading to Actionable Research): a user-friendly interface for knowledge graph mining

Bioinformatics(2024)10.1093/bioinformatics/btad779

N/A

0DataRank · unranked

2 citations

Daniel Korn, Nyssa Tucker, Erick Tavares Marcelino Alves, Eugene Muratov, Chris Bizon +2 more

Modeling interactions between Heparan sulfate and proteins based on the Heparan sulfate microarray analysis

Glycobiology(2024)10.1093/glycob/cwae039

N/A

0DataRank · unranked

2 citations

Guowei Su, Kevin Liu, Eugene Muratov, Alexander Tropsha, Jian Liu +1 more

STopTox: An in Silico Alternative to Animal Testing for Acute Systemic and Topical Toxicity

UNC Libraries(2024)10.17615/brxt-n696

N/A

0DataRank · unranked

1 citations

Erik Overdahl, Eugene Muratov, Vinícius M. Alves, Kirsten E. Overdahl, David Allen +9 more

QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays

UNC Libraries(2024)10.17615/bq1s-t048

N/A

0DataRank · unranked

2 citations

Regina Politi, Sherif Farag, Alexander Tropsha, Olexandr Isayev, Stephen J. Capuzzi

Knowledge-based approaches to drug discovery for rare diseases

UNC Libraries(2024)10.17615/wgqe-x048

N/A

0DataRank · unranked

1 citations

Andrew Thieme, Alexander Tropsha, Eugene Muratov, Vera Pervitsky, Stephen J. Capuzzi +6 more

Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search

Lecture notes in computer science(2024)10.1007/978-3-031-56060-6_3

N/A

0DataRank · unranked

5 citations

James Wellnitz, Joshua E. Hochuli, Travis Maxfield, Konstantin I. Popov, Shawn M. Gomez +2 more

Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search

arXiv (Cornell University)(2024)10.48550/arxiv.2402.07970

N/A

0DataRank · unranked

1 citations

James Wellnitz, Joshua E. Hochuli, Travis Maxfield, Konstantin I. Popov, Shawn M. Gomez +2 more

Conserved coronavirus proteins as targets of broad-spectrum antivirals

UNC Libraries(2024)10.17615/0afr-6g96

N/A

0DataRank · unranked

0 citations

Tesia Bobrowski, Zoe L. Sessions, Baric R.S, Alexander Tropsha, Muratov E.N +4 more

A novel approach for exposing and sharing clinical data: the Translator Integrated Clinical and Environmental Exposures Service

UNC Libraries(2024)10.17615/0c6z-q542

N/A

0DataRank · unranked

0 citations

Stanley C. Ahalt, Karamarie Fecho, Emily Pfaff, Hao Xu, Alexander Tropsha +6 more

ROBOKOP: an abstraction layer and user interface for knowledge graphs to support question answering

UNC Libraries(2024)10.17615/t6wx-rk31

N/A

0DataRank · unranked

0 citations

Kenneth D. Morton, Yaphet Kebede, Karamarie Fecho, Chris Bizon, Steven J. Cox +3 more

Learning from history: do not flatten the curve of antiviral research!

UNC Libraries(2024)10.17615/d4pc-qx60

N/A

0DataRank · unranked

0 citations

Vinícius M. Alves, Konstantin Popov, Charles Schmitt, Alexander Tropsha, Cleber C. Melo‐Filho +5 more

Visualization Environment for Federated Knowledge Graphs: Development of an Interactive Biomedical Query Language and Web Application Interface

UNC Libraries(2024)10.17615/znh6-gd23

N/A

0DataRank · unranked

0 citations

Kenneth D. Morton, James P. Balhoff, Chris Bizon, Steven J. Cox, Karamarie Fecho +5 more

A semantic similarity based methodology for predicting protein-protein interactions: Evaluation with P53-interacting kinases

UNC Libraries(2024)10.17615/zwt0-zx61

N/A

0DataRank · unranked

0 citations

Ruhi Rai, Xialan Dong, Weifan Zheng, Steven J. Cox, Laura Christopherson +2 more

Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships

INDIGO (University of Illinois at Chicago)(2024)10.17615/37wt-zh83

N/A

0DataRank · unranked

0 citations

Yen Low, Ivan Rusyn, Eugene Muratov, Vinícius M. Alves, Alexander Tropsha +3 more

Reproducibility, sharing and progress in nanomaterial databases

UNC Libraries(2024)10.17615/j9pk-yd85

N/A

0DataRank · unranked

0 citations

Anthony J. Hickey, K. C. Mills, Alexander Tropsha

Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure-Activity Relationship Models

UNC Libraries(2024)10.17615/p7tz-t004

N/A

0DataRank · unranked

0 citations

Alexander Tropsha, Alexander Golbraikh, Stephen J. Capuzzi, Kammy Liu, Carolina Horta Andrade +5 more

A bibliometric review of drug repurposing

UNC Libraries(2024)10.17615/1a2n-fk80

N/A

0DataRank · unranked

0 citations

Alexander Tropsha, Sean Ekins, Nancy Baker, Antony Williams

Modernization of Enoxaparin Molecular Weight Determination Using Homogeneous Standards

UNC Libraries(2024)10.17615/h648-6k28

N/A

0DataRank · unranked

0 citations

Anita Y. Szajek, Eugene N. Muratov, Yongmei Xu, Katelyn Arnold, Stephen J. Capuzzi +3 more

Predicting Adverse Drug Effects from Literature- and Database-Mined Assertions

UNC Libraries(2024)10.17615/6st6-6510

N/A

0DataRank · unranked

0 citations

Mary K. La, Alexander Tropsha, Eugene Muratov, Denis Fourches, Alexander Sedykh

Chemotext: A Publicly Available Web Server for Mining Drug-Target-Disease Relationships in PubMed

UNC Libraries(2024)10.17615/dzxp-kk07

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Alexander Tropsha, Diane Pozefsky, Nancy Baker, Wai In Lam, Eugene Muratov +4 more

Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds

UNC Libraries(2024)10.17615/0ctx-9b56

N/A

0DataRank · unranked

0 citations

Stephen J. Capuzzi, Yuriy S. Moroz, Olena Savych, Alexander Tropsha, Carrow I. Wells +5 more

Learning Drug-Disease-Target Embedding (DDTE) from knowledge graphs to inform drug repurposing hypotheses

UNC Libraries(2024)10.17615/1zxp-c955

N/A

0DataRank · unranked

0 citations

Chunming Jin, Saad Mohammad Abrar, Alexander Tropsha, Xialan Dong, Changsung Moon +2 more

COVID-KOP: integrating emerging COVID-19 data with the ROBOKOP database

UNC Libraries(2024)10.17615/15ed-ag81

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Rada Chirkova, Eugene Muratov, Phillips Owen, Gaurav Vaidya, Alexander Tropsha +6 more

Praemonitus praemunitus: can we forecast and prepare for future viral disease outbreaks?

UNC Libraries(2024)10.17615/f59f-gm50

N/A

0DataRank · unranked

0 citations

Alves V.M, Ralph S. Baric, Li M, Tesia Bobrowski, Zoe L. Sessions +8 more

ExEmPLAR (Extracting, Exploring, and Embedding Pathways Leading to Actionable Research): a user-friendly interface for knowledge graph mining

UNC Libraries(2024)10.17615/6qgg-ft63

N/A

0DataRank · unranked

0 citations

Eugene Muratov, Erick Tavares Marcelino Alves, Daniel Korn, Jon-Michael Beasley, Alexander Tropsha +2 more

Explainable Enrichment-Driven GrAph Reasoner (EDGAR) for Large Knowledge Graphs with Applications in Drug Repurposing

arXiv (Cornell University)(2024)10.48550/arxiv.2409.18659

N/A

0DataRank · unranked

0 citations

Morris, Evan, Yaphet Kebede, Harlin Lee, Stanley C. Ahalt, Alexander Tropsha +2 more

A Novel Machine Learning Model and a Web Portal for Predicting the Human Skin Sensitization Effects of Chemical Agents

UNC Libraries(2024)10.17615/8pgs-2737

N/A

0DataRank · unranked

0 citations

Eugene Muratov, Holli‐Joi Martin, Ricardo Scheufen Tieghi, Miguel Canamary Otoch, Marielle Rath +4 more

Design Principles From Natural Olfaction for Electronic Noses

Advanced Science(2025)10.1002/advs.202412669

N/A

0DataRank · unranked

11 citations

Vicente Garrido Portilla, Anna V. Shneidman, Jacopo Movilli, Jack Alvarenga, Jean‐Christophe Dupré +5 more

One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening

Journal of Cheminformatics(2025)10.1186/s13321-025-00948-y

N/A

0DataRank · unranked

15 citations

Sankalp Jain, Joshua E. Hochuli, Travis Maxfield, Eugene Muratov, Alexander Tropsha +2 more

Chemical arsenal for helicase Hunters: Striking the toughest targets in antiviral research

Antiviral Research(2025)10.1016/j.antiviral.2025.106184

N/A

0DataRank · unranked

3 citations

Mohammad Anwar Hossain, James Wellnitz, Enes Kelestemur, Joshua E. Hochuli, Sumera Perveen +5 more

External Validation of STopTox – Novel Alternative Method (NAM) for Acute Systemic and Topical Toxicity

Environmental Health Perspectives(2025)10.1289/ehp16647

N/A

0DataRank · unranked

3 citations

Cleber C. Melo‐Filho, Holli‐Joi Martin, José Teófilo Moreira‐Filho, Tripp LaPratt, Dave Allen +5 more

Challenges of broad-spectrum antiviral drug discovery and development for emerging pathogens

Drug Discovery Today(2025)10.1016/j.drudis.2025.104486

N/A

0DataRank · unranked

1 citations

Jon-Michael Beasley, Enes Kelestemur, Zoe L. Sessions, Stephan Ludwig, Nathaniel J. Moorman +4 more

On the importance of data curation for knowledge mining in antiviral research

Science Progress(2025)10.1177/00368504241301535

N/A

0DataRank · unranked

1 citations

Cleber C. Melo‐Filho, Alexey Zakharov, Eugene Muratov, Alexander Tropsha, Holli‐Joi Martin

TARRAGON: Therapeutic Target Applicability Ranking and Retrieval-Augmented Generation Over Networks

bioRxiv (Cold Spring Harbor Laboratory)(2025)10.1101/2025.04.19.649662

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0DataRank · unranked

2 citations

Kara Schatz, Elvin Ding, Marcello DeLuca, Nahed Abu Zaid, Nyssa Tucker +5 more

Small molecule antiviral compound collection (SMACC): A comprehensive, highly curated database to support the discovery of broad-spectrum antiviral drug molecules

UNC Libraries(2025)10.17615/pwav-1m04

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Ganesha Rai, Eugene Muratov, Alexander Tropsha, Daniel Korn, Anton Simeonov +4 more

HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries

UNC Libraries(2025)10.17615/q6gy-5z21

N/A

0DataRank · unranked

0 citations

Travis Maxfield, Konstantin Popov, Alexander Tropsha, James Wellnitz

Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR

UNC Libraries(2025)10.17615/r59j-nz75

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0DataRank · unranked

0 citations

Gisbert Schneider, Olexandr Isayev, Alexandre Varnek, Artem Cherkasov, Alexander Tropsha

Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds

UNC Libraries(2025)10.17615/srnb-f444

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0DataRank · unranked

0 citations

Ganesha Rai, Marielle Rath, Anton Simeonov, Eugene Muratov, Alexey Zakharov +6 more

CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2

ChemRxiv(2025)10.26434/chemrxiv-2025-d1v7v

N/A

0DataRank · unranked

0 citations

Madhushika Silva, G.J. Correy, Abd Al‐Aziz A. Abu‐Saleh, Suzanne Ackloo, C. Arrowsmith +74 more

Novel computational pipeline to identify target sites for broad spectrum antiviral drugs

Antiviral Research(2025)10.1016/j.antiviral.2025.106322

N/A

0DataRank · unranked

0 citations

Konstantin Popov, P. A. Sylvester, Rebekah J. Dickmander, Jennifer Loome-Diaz, Che-Kang Chang +14 more

STOPLIGHT: A Hit Scoring Calculator

ChemRxiv(2023)10.26434/chemrxiv-2023-8x112

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0DataRank · unranked

3 citations

Holli‐Joi Martin, Mohammad Alamgir Hossain, Marielle Rath, Colton Fox, Konstantin I. Popov +4 more

Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19

Pharmaceutical Research(2020)10.1007/s11095-020-02842-8

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0DataRank · unranked

117 citations

Antony Williams, Alexander Tropsha, Sean Ekins, Nancy Baker

QSAR Modeling of SARS‐CoV M pro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS‐CoV‐2

Molecular Informatics(2020)10.1002/minf.202000113

N/A

0DataRank · unranked

86 citations

Tesia Bobrowski, Cleber C. Melo‐Filho, Daniel Korn, Scott S. Auerbach, Charles Schmitt +3 more

Visualization Environment for Federated Knowledge Graphs: Development of an Interactive Biomedical Query Language and Web Application Interface

JMIR Medical Informatics(2020)10.2196/17964

N/A

0DataRank · unranked

15 citations

Stanley C. Ahalt, James P. Balhoff, Chris Bizon, Karamarie Fecho, Yaphet Kebede +5 more

Learning from history: do not flatten the curve of antiviral research!

Drug Discovery Today(2020)10.1016/j.drudis.2020.07.008

N/A

0DataRank · unranked

40 citations

Cleber C. Melo‐Filho, Daniel Korn, Vinícius M. Alves, Konstantin I. Popov, Scott S. Auerbach +5 more

An updated review on drug-induced cholestasis: Mechanisms and investigation of physicochemical properties and pharmacokinetic parameters

UNC Libraries(2020)10.17615/m9vs-7z94

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0DataRank · unranked

4 citations

Kyunghee Yang, Alexander Tropsha, Alexander Sedykh, Kim L. R. Brouwer, Kathleen Köck

The Use of Pseudo-Equilibrium Constant Affords Improved QSAR Models of Human Plasma Protein Binding

UNC Libraries(2020)10.17615/srkf-0h10

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0DataRank · unranked

2 citations

Alexander Tropsha, Hao Zhu, Zhu Xiang-wei, Shu‐Shen Liu, Alexander Sedykh

A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR Models

Figshare(2020)10.17615/acf2-ds75

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0DataRank · unranked

6 citations

Shuxing Zhang, Alexander Golbraikh, Alexander Tropsha, Scott Oloff, Harold Kohn

Development of Quantitative Structure−Binding Affinity Relationship Models Based on Novel Geometrical Chemical Descriptors of the Protein−Ligand Interfaces

UNC Libraries(2020)10.17615/yq3f-wf04

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0DataRank · unranked

3 citations

Alexander Golbraikh, Shuxing Zhang, Alexander Tropsha

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

UNC Libraries(2020)10.17615/sqys-za24

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0DataRank · unranked

2 citations

Eugene Muratov, Alexander Tropsha, Denis Fourches

A Novel Two-Step Hierarchical Quantitative Structure–Activity Relationship Modeling Work Flow for Predicting Acute Toxicity of Chemicals in Rodents

UNC Libraries(2020)10.17615/r26r-nb25

N/A

0DataRank · unranked

1 citations

Lin Ye, Fred A. Wright, Alexander Tropsha, Alexander Golbraikh, Ivan Rusyn +2 more

Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches

UNC Libraries(2020)10.17615/hxth-he49

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0DataRank · unranked

1 citations

Ashutosh Tripathi, Antreas Afantitis, Ivan Rusyn, Liying Zhang, Varnavas D. Mouchlis +4 more

QSAR Modeling: Where Have You Been? Where Are You Going To?

UNC Libraries(2020)10.17615/xjsa-2e26

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0DataRank · unranked

1 citations

Alexandre Varnek, Denis Fourches, Richard, Ann, Lothar Terfloth, M Cronin +15 more

Modeling Liver-Related Adverse Effects of Drugs Using kNN QSAR Method

UNC Libraries(2020)10.17615/n8p2-4851

N/A

0DataRank · unranked

1 citations

Hao Zhu, Denis Fourches, Ivan Rusyn, Alexander Tropsha, Amie D. Rodgers

Application of Quantitative Structure–Activity Relationship Models of 5-HT 1A Receptor Binding to Virtual Screening Identifies Novel and Potent 5-HT 1A Ligands

UNC Libraries(2020)10.17615/yqtx-qp19

N/A

0DataRank · unranked

1 citations

Man Luo, Alexander Tropsha, Bryan L. Roth, Alexander Golbraikh

STopTox: An In-Silico Alternative to Animal Testing for Acute Systemic and TOPical TOXicity

ChemRxiv(2020)10.26434/chemrxiv.13283930

N/A

0DataRank · unranked

6 citations

Vinícius M. Alves, Rodolpho C. Braga, Daniel Korn, Kirsten E. Overdahl, Arthur C. Silva +9 more

A Systems Biology Workflow for Drug and Vaccine Repurposing: Identifying Small-molecule BCG Mimics to Prevent COVID-19 Mortality

(2020)10.22541/au.159103584.43919710

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0DataRank · unranked

0 citations

Alexander Tropsha, Rima Hajjo

Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

UNC Libraries(2020)10.17615/drd1-pq43

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0DataRank · unranked

0 citations

Hao Zhu, Douglas M. Young, Alexander Tropsha, Alexander Sedykh, Todd M. Martin +1 more

COVID-19 Knowledge Extractor (COKE): A Tool and a Web Portal to Extract Drug - Target Protein Associations from the CORD-19 Corpus of Scientific Publications on COVID-19

ChemRxiv(2020)10.26434/chemrxiv.13289222

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Vera Pervitsky, Tesia Bobrowski, Vinícius M. Alves, Charles Schmitt, Cristopher Bizon +6 more

Quantitative structure - property relationship modeling of remote liposome loading of drugs

UNC Libraries(2020)10.17615/qpy2-9p12

N/A

0DataRank · unranked

0 citations

Aleck Sedykh, Alexander Tropsha, Alexander Golbraikh, Amiram Goldblum, Ahuva Cern +1 more

Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)

Figshare(2020)10.17615/e9ax-zz68

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0DataRank · unranked

0 citations

Curt M. Breneman, N. Sukumar, Shuxing Zhang, Scott Oloff, Alexander Tropsha

Discrete Molecular Dynamics Distinguishes Nativelike Binding Poses from Decoys in Difficult Targets

UNC Libraries(2020)10.17615/v9jg-9039

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0 citations

Nikolay V. Dokholyan, Shuangye Yin, Alexander Tropsha, Elizabeth A. Proctor

Computer-Assisted Decision Support for Student Admissions Based on Their Predicted Academic Performance

UNC Libraries(2020)10.17615/ayad-5482

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0 citations

Alexander Tropsha, Margaret Reed Lewis, Eugene Muratov, Denis Fourches, Wendy C. Cox

Alarms about structural alerts

UNC Libraries(2020)10.17615/nzc7-rz81

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0DataRank · unranked

0 citations

Stephen J. Capuzzi, Eugene N. Muratov, Alexander Sedykh, Olena Mokshyna, Sherif S. Farag +9 more

Tuning hERG Out: Antitarget QSAR Models for Drug Development

UNC Libraries(2020)10.17615/nrt4-8r96

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0DataRank · unranked

0 citations

Meryck Felipe Brito da Silva, Rodolpho C. Braga, Eugene Muratov, Carolina Horta Andrade, Denis Fourches +2 more

Chembench: A Publicly Accessible, Integrated Cheminformatics Portal

UNC Libraries(2020)10.17615/e6vg-5497

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Ian Sang-June Kim, Alexander Tropsha, Wai In Lam, Diane Pozefsky, Stephen J. Capuzzi +2 more

Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

UNC Libraries(2020)10.17615/n9k1-1442

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0 citations

Nicole Kleinstreuer, Alexander Tropsha, Vinícius M. Alves, Denis Fourches, Eugene Muratov +2 more

QSAR models of human data can enrich or replace LLNA testing for human skin sensitization

UNC Libraries(2020)10.17615/3vcx-6145

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0DataRank · unranked

0 citations

Nicole Kleinstreuer, Eugene Muratov, Denis Fourches, Alexander Tropsha, Judy Strickland +5 more

PITPs as targets for selectively interfering with phosphoinositide signaling in cells

UNC Libraries(2020)10.17615/q8n3-xq21

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0DataRank · unranked

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Vytas A. Bankaitis, Aaron H. Nile, Iain M. Wallace, Ronald W. Davis, Sweety D Shah +10 more

Computer-aided design of carbon nanotubes with the desired bioactivity and safety profiles

UNC Libraries(2020)10.17615/3523-ga22

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0DataRank · unranked

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Liwen Li, Qingxin Mu, Denis Fourches, Bing Yan, Dongqiuye Pu +3 more

Chemocentric Informatics Approach to Drug Discovery: Identification and Experimental Validation of Selective Estrogen Receptor Modulators as Ligands of 5-Hydroxytryptamine-6 Receptors and as Potential Cognition Enhancers

INDIGO (University of Illinois at Chicago)(2020)10.17615/vwkf-v610

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0DataRank · unranked

0 citations

Alexander Tropsha, Bryan L. Roth, Rima Hajjo, Vincent Setola

Discovery of Geranylgeranyltransferase-I Inhibitors with Novel Scaffolds by the Means of Quantitative Structure−Activity Relationship Modeling, Virtual Screening, and Experimental Validation

Figshare(2020)10.17615/mzxw-2z91

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0DataRank · unranked

0 citations

Alexander Tropsha, Yuri K. Peterson, Patrick Casey, Xiang S. Wang

Rational design of a three-heptad coiled-coil protein and comparison by molecular dynamics simulation with the GCN4 coiled coil: Presence of interior three-center hydrogen bonds

UNC Libraries(2020)10.17615/038b-ph23

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0DataRank · unranked

0 citations

James E. Rozzelle, Bruce W. Erickson, Alexander Tropsha

Chembench: a cheminformatics workbench

UNC Libraries(2020)10.17615/x7k5-7q09

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0DataRank · unranked

0 citations

Chris Grulke, Alexander Tropsha, Theo Walker, Diane Pozefsky

Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening?

UNC Libraries(2020)10.17615/337x-6k56

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Hao Tang, Xiang Simon Wang, Alexander Tropsha, Jui‐Hua Hsieh

Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening

Figshare(2020)10.17615/y79v-wy82

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0 citations

Xiang S. Wang, Shubin Liu, Alexander Tropsha, Shuangye Yin, Nikolay V. Dokholyan +1 more

Computer-aided design of liposomal drugs: In silico prediction and experimental validation of drug candidates for liposomal remote loading

UNC Libraries(2020)10.17615/4anp-vq89

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0DataRank · unranked

0 citations

Alexander Tropsha, Amiram Goldblum, Yechezkel Barenholz, Ahuva Cern

Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions

UNC Libraries(2020)10.17615/vf4k-5s65

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Michel Garneau, Jianmin Duan, Denis Fourches, Alexander Tropsha, Alexander Sedykh +3 more

Quantitative High-Throughput Screening for Chemical Toxicity in a Population-Based In Vitro Model

UNC Libraries(2020)10.17615/dsv6-m426

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0 citations

Raymond R. Tice, Oksana Kosyk, Yi‐Hui Zhou, Fred A. Wright, Menghang Xia +8 more

Cheminformatics-aided pharmacovigilance: application to Stevens-Johnson Syndrome

UNC Libraries(2020)10.17615/wca1-1b08

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Ralph Edwards, Alexander Tropsha, Yen Low, G. Niklas Norén, Xiaoling Zang +4 more

Alexander Tropsha

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