SchNetPack Hyperparameter Optimization for a More Reliable Top Docking Scores Prediction-Reference-Cited by-同舟云学术

SchNetPack Hyperparameter Optimization for a More Reliable Top Docking Scores Prediction

Published:2024-05-11 Issue:20 Volume:128 Page:4943-4951
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Matúška Ján¹^ORCID,Bucinsky Lukas¹^ORCID,Gall Marián²³^ORCID,Pitoňák Michal³⁴^ORCID,Štekláč Marek¹⁵^ORCID

Affiliation:

1. Institute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, SK-81237 Bratislava, Slovak Republic

2. Institute of Information Engineering, Automation and Mathematics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, SK-81237 Bratislava, Slovak Republic

3. National SuperComputing Center, Dúbravská cesta č. 9, SK-84104 Bratislava, Slovak Republic

4. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Mlynská dolina Ilkovičova 6, SK-84215 Bratislava, Slovak Republic

5. Computing Centre, Centre of Operations of the Slovak Academy of Sciences, Dúbravská cesta č. 9, SK-84535 Bratislava, Slovak Republic

Funder

Interreg

Vedeck? Grantov? Agent?ra M?VVa? SR a SAV

Ministerstvo ?kolstva, vedy, v?skumu a ?portu Slovenskej republiky

European Social Fund Plus

Agent?ra na Podporu V?skumu a V?voja

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.4c00296

Reference33 articles.

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4. Large-Scale Virtual Screening for the Discovery of SARS-CoV-2 Papain-like Protease (PLpro) Non-covalent Inhibitors

5. Recent Developments in Ultralarge and Structure-Based Virtual Screening Approaches