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Fragment-Based Ligand-Protein Contact Statistics: Application to Docking Simulations

In this work, the information contained in the contacts between fragments of small-molecule ligands and protein residues has been collected and its exploitability has been verified by using the scoring of docking simulations as a test case for bringing about a proof of concept. Contact statistics be...

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Detalles Bibliográficos
Autores principales: Macari, Gabriele, Toti, Daniele, Del Moro, Carlo, Polticelli, Fabio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6567162/
https://www.ncbi.nlm.nih.gov/pubmed/31117183
http://dx.doi.org/10.3390/ijms20102499