Conformer Generation for Structure-Based Drug Design: How Many and How Good?

[Image: see text] Conformer generation, the assignment of realistic 3D coordinates to a small molecule, is fundamental to structure-based drug design. Conformational ensembles are required for rigid-body matching algorithms, such as shape-based or pharmacophore approaches, and even methods that trea...

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Detalles Bibliográficos
Autores principales: McNutt, Andrew T., Bisiriyu, Fatimah, Song, Sophia, Vyas, Ananya, Hutchison, Geoffrey R., Koes, David Ryan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10647020/
https://www.ncbi.nlm.nih.gov/pubmed/37903507
http://dx.doi.org/10.1021/acs.jcim.3c01245

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10647020/
https://www.ncbi.nlm.nih.gov/pubmed/37903507
http://dx.doi.org/10.1021/acs.jcim.3c01245

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