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Recent PELE Developments and Applications in Drug Discovery Campaigns.

ABSTRACT: Computer simulation techniques are gaining a central role in molecular pharmacology. Due to several factors, including the significant improvements of traditional molecular modelling, the irruption of machine learning methods, the massive data generation, or the unlimited computational resources through cloud computing, the future of pharmacology seems to go hand in hand with in silico predictions. In this review, we summarize our recent efforts in such a direction, centered on the unconventional Monte Carlo PELE software and on its coupling with machine learning techniques. We also provide new data on combining two recent new techniques, aquaPELE capable of exhaustive water sampling and fragPELE, for fragment growing.

SUBMITTER: Puch-Giner I

PROVIDER: S-EPMC9788188 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature

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Recent PELE Developments and Applications in Drug Discovery Campaigns.

Puch-Giner Ignasi I Molina Alexis A Municoy Martí M Pérez Carles C Guallar Victor V

International journal of molecular sciences 20221217 24

Computer simulation techniques are gaining a central role in molecular pharmacology. Due to several factors, including the significant improvements of traditional molecular modelling, the irruption of machine learning methods, the massive data generation, or the unlimited computational resources through cloud computing, the future of pharmacology seems to go hand in hand with in silico predictions. In this review, we summarize our recent efforts in such a direction, centered on the unconventiona ...[more]

PMID: 36555731

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