Towards accurate high-throughput ligand affinity prediction by exploiting structural ensembles, docking metrics and ligand similarity

MOTIVATION: Nowadays, virtual screening (VS) plays a major role in the process of drug development. Nonetheless, an accurate estimation of binding affinities, which is crucial at all stages, is not trivial and may require target-specific fine-tuning. Furthermore, drug design also requires improved p...

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Detalles Bibliográficos
Autores principales: Schneider, Melanie, Pons, Jean-Luc, Bourguet, William, Labesse, Gilles
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2020
Materias:
Original Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6956784/
https://www.ncbi.nlm.nih.gov/pubmed/31350558
http://dx.doi.org/10.1093/bioinformatics/btz538

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6956784/
https://www.ncbi.nlm.nih.gov/pubmed/31350558
http://dx.doi.org/10.1093/bioinformatics/btz538

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