The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose prediction

Structure-based drug design depends on the detailed knowledge of the three-dimensional (3D) structures of protein–ligand binding complexes, but accurate prediction of ligand-binding poses is still a major challenge for molecular docking due to deficiency of scoring functions (SFs) and ignorance of p...

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Detalles Bibliográficos
Autores principales: Shen, Chao, Hu, Xueping, Gao, Junbo, Zhang, Xujun, Zhong, Haiyang, Wang, Zhe, Xu, Lei, Kang, Yu, Cao, Dongsheng, Hou, Tingjun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8520186/
https://www.ncbi.nlm.nih.gov/pubmed/34656169
http://dx.doi.org/10.1186/s13321-021-00560-w

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8520186/
https://www.ncbi.nlm.nih.gov/pubmed/34656169
http://dx.doi.org/10.1186/s13321-021-00560-w

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