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Development of the Knowledge-based & Empirical Combined Scoring Algorithm (KECSA) to Score Protein-Ligand Interactions

We describe a novel knowledge-based protein-ligand scoring function that employs a new definition for the reference state, allowing us to relate a statistical potential to a Lennard-Jones (LJ) potential. In this way, the LJ potential parameters were generated from protein-ligand complex structural d...

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Sonraí Bibleagrafaíochta
Main Authors: Zheng, Zheng, Merz, Kenneth M.
Formáid: Artigo
Teanga:Inglês
Foilsithe: 2013
Ábhair:
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC3686284/
https://ncbi.nlm.nih.gov/pubmed/23560465
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci300619x
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