AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data.

Shimizu, Yugo; Ohta, Masateru; Ishida, Shoichi; Terayama, Kei; Osawa, Masanori; Honma, Teruki; Ikeda, Kazuyoshi

Shimizu, Yugo; Ohta, Masateru; Ishida, Shoichi; Terayama, Kei; Osawa, Masanori; Honma, Teruki; Ikeda, Kazuyoshi.

Afiliação

Shimizu Y; HPC- and AI-driven Drug Development Platform Division, RIKEN Center for Computational Science, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama City, Kanagawa, 230-0045, Japan.
Ohta M; Division of Physics for Life Functions, Keio University Faculty of Pharmacy, 1-5-30 Shibakoen, Minato-ku, Tokyo, 105-8512, Japan.
Ishida S; HPC- and AI-driven Drug Development Platform Division, RIKEN Center for Computational Science, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama City, Kanagawa, 230-0045, Japan.
Terayama K; Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama City, Kanagawa, 230-0045, Japan.
Osawa M; Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama City, Kanagawa, 230-0045, Japan.
Honma T; Division of Physics for Life Functions, Keio University Faculty of Pharmacy, 1-5-30 Shibakoen, Minato-ku, Tokyo, 105-8512, Japan.
Ikeda K; RIKEN Center for Biosystems Dynamics Research, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama City, Kanagawa, 230-0045, Japan.

J Cheminform ; 15(1): 120, 2023 Dec 13.

Article em En | MEDLINE | ID: mdl-38093324

Palavras-chave

Compound search; Database; Drug discovery; Molecular generation; Patented compounds; Reward function

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Cheminform Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Japão

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