Olexandr Isayev

Materials ScienceComputer ScienceBiochemistry, Genetics and Molecular BiologyChemistryPhysics and Astronomy

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

5.0Author DataRank

Indexed papers

3in 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 3 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.

Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen

Nature Communications(2019)10.1038/s41467-019-09799-2

Top 4%

5.0DataRank

Top 4%368 citations

Dennis Wang, Mike J. Mason, Bence Szalai, Krishna C. Bulusu, Yuanfang Guan +426 more

Papers

Driven by 26 papers — median percentile 48. Top paper: “Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen”.

Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen

Nature Communications(2019)10.1038/s41467-019-09799-2

Top 4%

5.0DataRank

Top 4%368 citations

Dennis Wang, Mike J. Mason, Bence Szalai, Krishna C. Bulusu, Yuanfang Guan +426 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

Crowdsourced mapping of unexplored target space of kinase inhibitors

Nature Communications(2021)10.1038/s41467-021-23165-1

N/A

0.675DataRank · unranked

89 citations

Balaguru Ravikumar, Robert J. Allaway, Fang Wan, Sung‐Joon Park, Olexandr Isayev +94 more

Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials

Journal of Chemical Information and Modeling(2022)10.1021/acs.jcim.2c00817

N/A

0.604DataRank · unranked

55 citations

Tetiana Zubatiuk, Adrián E. Roitberg, Olexandr Isayev, Zhen Liu

Crowdsourced mapping extends the target space of kinase inhibitors

bioRxiv (Cold Spring Harbor Laboratory)(2020)10.1101/2019.12.31.891812

N/A

0.552DataRank · unranked

11 citations

Balaguru Ravikumar, Robert J. Allaway, Sung‐Joon Park, Fang Wan, Olexandr Isayev +22 more

AQuaRef: machine learning accelerated quantum refinement of protein structures

Nature Communications(2025)10.1038/s41467-025-64313-1

N/A

0.373DataRank · unranked

11 citations

Małgorzata Biczysko, Kavindri Ranasinghe, Nigel W. Moriarty, Hatice Gökcan, Holger Kruse +7 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

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

Active learning guided drug design lead optimization based on relative binding free energy modeling

ChemRxiv(2022)10.26434/chemrxiv-2022-krs1t

N/A

0DataRank · unranked

9 citations

Evgeny Gutkin, Maria G. Kurnikova, Olexandr Isayev, Filipp Gusev

Simulations of Pathogenic E1α Variants: Allostery and Impact on Pyruvate Dehydrogenase Complex-E1 Structure and Function

bioRxiv (Cold Spring Harbor Laboratory)(2022)10.1101/2022.05.17.492373

N/A

0DataRank · unranked

0 citations

Jirair K. Bedoyan, Olexandr Isayev, Hatice Gökcan

A community effort in SARS‐CoV‐2 drug discovery

Molecular Informatics(2023)10.1002/minf.202300262

N/A

0DataRank · unranked

18 citations

Philipp Seidl, Katarina Elez, Tim Hempel, Tuan Le, Frank Noé +95 more

In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations

ChemRxiv(2023)10.26434/chemrxiv-2023-lnzvr

N/A

0DataRank · unranked

1 citations

Filipp Gusev, Francesco Gentile, Fuqiang Ban, S. Benjamin Koby, Chamali Narangoda +4 more

In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations

Chemical Science(2024)10.1039/d3sc06880c

N/A

0DataRank · unranked

26 citations

Filipp Gusev, Francesco Gentile, Fuqiang Ban, S. Benjamin Koby, Chamali Narangoda +4 more

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.4c01267

N/A

0DataRank · unranked

26 citations

Suzanne Ackloo, C.H. Arrowsmith, Fuqiang Ban, Christopher Barden, Hartmut Beck +91 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

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

CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein

bioRxiv (Cold Spring Harbor Laboratory)(2024)10.1101/2024.07.18.603797

N/A

0DataRank · unranked

5 citations

Suzanne Ackloo, C.H. Arrowsmith, Fuqiang Ban, Christopher Barden, Hartmut Beck +90 more

In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations

ChemRxiv(2024)10.26434/chemrxiv-2023-lnzvr-v2

N/A

0DataRank · unranked

2 citations

Filipp Gusev, Francesco Gentile, Fuqiang Ban, S. Benjamin Koby, Chamali Narangoda +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

Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities

Journal of Chemical Information and Modeling(2025)10.1021/acs.jcim.5c00588

N/A

0DataRank · unranked

1 citations

Evgeny Gutkin, Francesco Gentile, Fuqiang Ban, S. Benjamin Koby, Fengling Li +19 more

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

UNC Libraries(2025)10.17615/r59j-nz75

N/A

0DataRank · unranked

0 citations

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

ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules

UNC Libraries(2020)10.17615/0m5q-hh31

Top 100%

0DataRank

Top 100%0 citations

Olexandr Isayev, Adrián E. Roitberg, Justin S. Smith

Towards chemical accuracy for alchemical free energy calculations with hybrid physics-based machine learning / molecular mechanics potentials

bioRxiv (Cold Spring Harbor Laboratory)(2020)10.1101/2020.07.29.227959

N/A

0DataRank · unranked

108 citations

Hannah E. Bruce Macdonald, Josh Fass, Marcus Wieder, Patrick Grinaway, Adrián E. Roitberg +3 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

Olexandr Isayev

Indexed papers

Top data-sharing exemplar

Papers