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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Vydané v:	Journal of chemical information and modeling Ročník 64; číslo 19; s. 7291
Hlavní autori:	Suzuki, Takamasa, Ma, Dian, Yasuo, Nobuaki, Sekijima, Masakazu
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 14.10.2024
Predmet:	Algorithms Deep Learning Drug Discovery - methods Models, Molecular Monte Carlo Method Neural Networks, Computer
ISSN:	1549-960X, 1549-960X
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