SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches.

Landrum, Gregory A; Beckers, Maximilian; Lanini, Jessica; Schneider, Nadine; Stiefl, Nikolaus; Riniker, Sereina

Landrum, Gregory A; Beckers, Maximilian; Lanini, Jessica; Schneider, Nadine; Stiefl, Nikolaus; Riniker, Sereina.

Afiliação

Landrum GA; Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, Zurich, 8093, Switzerland. glandrum@ethz.ch.
Beckers M; Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, Basel, 4002, Switzerland.
Lanini J; Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, Basel, 4002, Switzerland.
Schneider N; Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, Basel, 4002, Switzerland.
Stiefl N; Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, Basel, 4002, Switzerland.
Riniker S; F. Hoffman-LaRoche AG, Grenzacherstrasse 124, 4070, Basel, Switzerland.

J Cheminform ; 15(1): 119, 2023 Dec 11.

Article em En | MEDLINE | ID: mdl-38082357

Palavras-chave

Cross-validation; Lead optimization; Machine learning

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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: Suíça País de publicação: Reino Unido

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