Mothra: Multiobjective de novo Molecular Generation Using Monte Carlo Tree Search

In the field of drug discovery, identifying compounds that satisfy multiple criteria, such as target protein affinity, pharmacokinetics, and membrane permeability, is challenging because of the vast chemical space. Until now, multiobjective optimization via generative models has often involved linea...

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Bibliographic Details

Published in:	Journal of chemical information and modeling Vol. 64; no. 19; p. 7291
Main Authors:	Suzuki, Takamasa, Ma, Dian, Yasuo, Nobuaki, Sekijima, Masakazu
Format:	Journal Article
Language:	English
Published:	United States 14.10.2024
Subjects:	Algorithms Deep Learning Drug Discovery - methods Models, Molecular Monte Carlo Method Neural Networks, Computer
ISSN:	1549-960X, 1549-960X
Online Access:	Get more information
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