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Compound dataset and custom code for deep generative multi-target compound design

AIM: Generating a data and software infrastructure for evaluating multi-target compound (MT-CPD) design via deep generative modeling. METHODOLOGY: The REINVENT 2.0 approach for generative modeling was extended for MT-CPD design and a large benchmark data set was curated. EXEMPLARY RESULTS & DATA...

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Detalles Bibliográficos
Autores principales:	Blaschke, Thomas, Bajorath, Jürgen
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Future Science Ltd 2021
Materias:	Data Note
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8147756/ https://www.ncbi.nlm.nih.gov/pubmed/34046209 http://dx.doi.org/10.2144/fsoa-2021-0033

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