Interpretation of Ligand-Based Activity Cliff Prediction Models Using the Matched Molecular Pair Kernel.

Tamura, Shunsuke; Jasial, Swarit; Miyao, Tomoyuki; Funatsu, Kimito

Tamura, Shunsuke; Jasial, Swarit; Miyao, Tomoyuki; Funatsu, Kimito.

Afiliação

Tamura S; Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma 630-0192, Japan.
Jasial S; Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma 630-0192, Japan.
Miyao T; Data Science Center, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma 630-0192, Japan.
Funatsu K; Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma 630-0192, Japan.

Molecules ; 26(16)2021 Aug 13.

Article em En | MEDLINE | ID: mdl-34443503

Palavras-chave

SHapley Additive exPlanations; activity-cliff; chemoinformatics; matched molecular pair; model interpretation; support vector machine

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Molecules Assunto da revista: BIOLOGIA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Japão

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