Transformer-based molecular optimization beyond matched molecular pairs.

He, Jiazhen; Nittinger, Eva; Tyrchan, Christian; Czechtizky, Werngard; Patronov, Atanas; Bjerrum, Esben Jannik; Engkvist, Ola

He, Jiazhen; Nittinger, Eva; Tyrchan, Christian; Czechtizky, Werngard; Patronov, Atanas; Bjerrum, Esben Jannik; Engkvist, Ola.

Afiliação

He J; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. jiazhen.he@astrazeneca.com.
Nittinger E; Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden.
Tyrchan C; Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden.
Czechtizky W; Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden.
Patronov A; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Bjerrum EJ; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Engkvist O; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.

J Cheminform ; 14(1): 18, 2022 Mar 28.

Article em En | MEDLINE | ID: mdl-35346368

Palavras-chave

ADMET; Matched molecular pairs; Molecular optimization; Scaffold; Tanimoto similarity; Transformer

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Cheminform Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Suécia

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