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A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protein-coupled receptors

The Journal of Chemical Physics(2020)10.1063/5.0019100Source: DataRank Database

A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protein-coupled receptors is a research paper published in The Journal of Chemical Physics (2020). On theSindex it has a DataRank of 0. It has been cited 51 times.

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Open Access51 citations

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datarank_citation_only_1hop_v6· scope data_onlyMethodology

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Enrichment:Funding (8 grants)Impact (FWCI 2.44)OA: hybridTopics (34)IDs (PubMed, PMC, OpenAlex)Annotations (1)

FAIR Checklist

Context only (not used in score)

Findable (1/2)

Has DOI

Accessible (1/2)

Open Access

Interoperable (0/2)

Reusable (0/3)

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Authors (3)

Davide Provasi ORCID,Marta Filizola ORCID,João Marcelo Lamim Ribeiro ORCID

Live enrichment

PubMed:33003748 PMC:PMC7515652 OpenAlex:https://openalex.org/W3089247149

National Institutes of Health

Grant: DA034049

NIH HHS

Grant: S10 OD018522

NIDA NIH HHS

Grant: R01 DA045473

NIDA NIH HHS

Grant: R01 DA034049

NIH HHS

Grant: S10 OD026880

National Institutes of Health

Grant: 1S10OD026880-01

Big Omics Data Engine 2 Supercomputer

National Institutes of Health

Grant: 1S10OD018522-01

Transforming Genomics with 5 PB Big Omics Data Engine Cray CS300-AC Supercomputer

National Institutes of Health

Grant: 5R01DA034049-04

Dynamic Mechanisms of GPCRs Targeted by Drugs of Abuse

FWCI

2.44

Citation Percentile

0.9%

Citation Trend

2021

2022

2023

2024

2025

2026

hybridLicense: cc-by

journalhttps://aip.scitation.org/doi/pdf/10.1063/5.0019100

publisherhttps://aip.scitation.org/doi/pdf/10.1063/5.0019100

publisherhttps://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0019100/14752753/124105_1_online.pdf

journalhttps://doi.org/10.1063/5.0019100

repositoryhttps://pubmed.ncbi.nlm.nih.gov/33003748

Fields of Study

Receptor Mechanisms and SignalingMass Spectrometry Techniques and ApplicationsNeuropeptides and Animal Physiology0301 basic medicine0303 health sciences03 medical and health sciences

MeSH Terms

Machine LearningPharmaceutical PreparationsKineticsReceptors, G-Protein-CoupledMolecular Dynamics Simulation

Keywords

MetadynamicsDrug discoveryBiological systemChemistryDissociation (chemistry)Bayes' theoremG protein-coupled receptorComputer scienceMolecular dynamicsStatistical physicsMachine learningArtificial intelligenceComputational chemistryReceptorBayesian probabilityPhysicsBiologyPhysical chemistryARTICLESKineticsPharmaceutical PreparationsMolecular Dynamics SimulationReceptors, G-Protein-Coupled