Ligand Shaping in Induced Fit Docking of MraY Inhibitors. Polynomial Discriminant and Laplacian Operator as Biological Activity Descriptors

Docking—i.e., interaction of a small molecule (ligand) with a proteic structure (receptor)—represents the ground of drug action mechanism of the vast majority of bioactive chemicals. Ligand and receptor accommodate their geometry and energy, within this interaction, in the benefit of receptor–ligand...

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Detalles Bibliográficos
Autores principales: Lungu, Claudiu N., Diudea, Mircea V., Putz, Mihai V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5535870/
https://www.ncbi.nlm.nih.gov/pubmed/28653980
http://dx.doi.org/10.3390/ijms18071377

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5535870/
https://www.ncbi.nlm.nih.gov/pubmed/28653980
http://dx.doi.org/10.3390/ijms18071377

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