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Implementation and Evaluation of a Docking-Rescoring Method using Molecular Footprint Comparisons

A docking-rescoring method, based on per-residue van der Waals (VDW), electrostatic (ES), or hydrogen bond (HB) energies has been developed to aid discovery of ligands that have interaction signatures with a target (footprints) similar to that of a reference. Biologically useful references could inc...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Egile Nagusiak: Balius, Trent E., Mukherjee, Sudipto, Rizzo, Robert C.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: 2011
Gaiak:
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC3181325/
https://ncbi.nlm.nih.gov/pubmed/21541962
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21814
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