Towards a critical evaluation of an empirical and volume-based solvation function for ligand docking.

ABSTRACT: Molecular docking is an important tool for the discovery of new biologically active molecules given that the receptor structure is known. An excellent environment for the development of new methods and improvement of the current methods is being provided by the rapid growth in the number of proteins with known structure. The evaluation of the solvation energies outstands among the challenges for the modeling of the receptor-ligand interactions, especially in the context of molecular docking where a fast, though accurate, evaluation is ought to be achieved. Here we evaluated a variation of the desolvation energy model proposed by Stouten (Stouten P.F.W. et al, Molecular Simulation, 1993, 10: 97-120), or SV model. The SV model showed a linear correlation with experimentally determined solvat

SUBMITTER: Muniz HS 

PROVIDER: S-EPMC5360343 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature