A multi-reference poly-conformational method for in silico design, optimization, and repositioning of pharmaceutical compounds illustrated for selected SARS-CoV-2 ligands

BACKGROUND: This work presents a novel computational multi-reference poly-conformational algorithm for design, optimization, and repositioning of pharmaceutical compounds. METHODS: The algorithm searches for candidates by comparing similarities between conformers of the same compound and identifies...

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Detalles Bibliográficos
Autores principales: Alexandrov, Vadim, Kirpich, Alexander, Kantidze, Omar, Gankin, Yuriy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: PeerJ Inc. 2022
Materias:
Biochemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9701500/
https://www.ncbi.nlm.nih.gov/pubmed/36447514
http://dx.doi.org/10.7717/peerj.14252

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9701500/
https://www.ncbi.nlm.nih.gov/pubmed/36447514
http://dx.doi.org/10.7717/peerj.14252

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