S4MPLE—Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking

This paper describes the development of the unified conformational sampling and docking tool called Sampler for Multiple Protein-Ligand Entities (S4MPLE). The main novelty in S4MPLE is the unified dealing with intra- and intermolecular degrees of freedom (DoF). While classically programs are either...

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Detalles Bibliográficos
Autores principales: Hoffer, Laurent, Chira, Camelia, Marcou, Gilles, Varnek, Alexandre, Horvath, Dragos
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6272476/
https://www.ncbi.nlm.nih.gov/pubmed/25996209
http://dx.doi.org/10.3390/molecules20058997

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6272476/
https://www.ncbi.nlm.nih.gov/pubmed/25996209
http://dx.doi.org/10.3390/molecules20058997

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