General Purpose Structure-Based Drug Discovery Neural Network Score Functions with Human-Interpretable Pharmacophore Maps

[Image: see text] The BioChemical Library (BCL) is an academic open-source cheminformatics toolkit comprising ligand-based virtual high-throughput screening (vHTS) tools such as quantitative structure–activity/property relationship (QSAR/QSPR) modeling, small molecule flexible alignment, small molec...

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Detalles Bibliográficos
Autores principales: Brown, Benjamin P., Mendenhall, Jeffrey, Geanes, Alexander R., Meiler, Jens
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7903419/
https://www.ncbi.nlm.nih.gov/pubmed/33496578
http://dx.doi.org/10.1021/acs.jcim.0c01001

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7903419/
https://www.ncbi.nlm.nih.gov/pubmed/33496578
http://dx.doi.org/10.1021/acs.jcim.0c01001

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