Your browser doesn't support javascript.
loading
MO-MEMES: A method for accelerating virtual screening using multi-objective Bayesian optimization.
Mehta, Sarvesh; Goel, Manan; Priyakumar, U Deva.
Afiliação
  • Mehta S; Center for Computational Natural Science and Bioinformatics, International Institute of Information Technology, Hyderabad, India.
  • Goel M; Center for Computational Natural Science and Bioinformatics, International Institute of Information Technology, Hyderabad, India.
  • Priyakumar UD; Center for Computational Natural Science and Bioinformatics, International Institute of Information Technology, Hyderabad, India.
Front Med (Lausanne) ; 9: 916481, 2022.
Article em En | MEDLINE | ID: mdl-36213671
ABSTRACT
The pursuit of potential inhibitors for novel targets has become a very important problem especially over the last 2 years with the world in the midst of the COVID-19 pandemic. This entails performing high throughput screening exercises on drug libraries to identify potential "hits". These hits are identified using analysis of their physical properties like binding affinity to the target receptor, octanol-water partition coefficient (LogP) and more. However, drug libraries can be extremely large and it is infeasible to calculate and analyze the physical properties for each of those molecules within acceptable time and moreover, each molecule must possess a multitude of properties apart from just the binding affinity. To address this problem, in this study, we propose an extension to the Machine learning framework for Enhanced MolEcular Screening (MEMES) framework for multi-objective Bayesian optimization. This approach is capable of identifying over 90% of the most desirable molecules with respect to all required properties while explicitly calculating the values of each of those properties on only 6% of the entire drug library. This framework would provide an immense boost in identifying potential hits that possess all properties required for a drug molecules.
Palavras-chave

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Revista: Front Med (Lausanne) Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Índia

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Revista: Front Med (Lausanne) Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Índia