Scoring functions for protein-ligand docking
AN Jain - Current Protein and Peptide Science, 2006 - ingentaconnect.com
… Abstract: Virtual screening by molecular docking … docking algorithms make use of a scoring
function in combination with a method of search. Two theoretical aspects of scoring function …
function in combination with a method of search. Two theoretical aspects of scoring function …
Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions
SY Huang, SZ Grinter, X Zou - Physical Chemistry Chemical Physics, 2010 - pubs.rsc.org
… In this perspective, we have reviewed three basic types of scoring functions (force-field, … the
scoring functions in literature developed for protein–ligand interactions in molecular docking. …
scoring functions in literature developed for protein–ligand interactions in molecular docking. …
Empirical scoring functions for advanced protein− ligand docking with PLANTS
O Korb, T Stutzle, TE Exner - Journal of chemical information and …, 2009 - ACS Publications
… scoring functions, PLANTS CHEMPLP and PLANTS PLP , designed for our docking algorithm
PLANTS (Protein−Ligand … , to parts of already published scoring functions and force fields. …
PLANTS (Protein−Ligand … , to parts of already published scoring functions and force fields. …
Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
… have been developed, their direct applications for docking and screening are limited. We …
protein–ligand scoring function by augmenting the traditional scoring function Vina score using …
protein–ligand scoring function by augmenting the traditional scoring function Vina score using …
Survey of the scoring functions for protein-ligand docking
… have varied widely, with a number of functions yielding … of scoring functions for protein-ligand
docking is presented. … scoring functions is a technique in protein-ligand docking that …
docking is presented. … scoring functions is a technique in protein-ligand docking that …
An overview of scoring functions used for protein–ligand interactions in molecular docking
J Li, A Fu, L Zhang - Interdisciplinary Sciences: Computational Life …, 2019 - Springer
… –ligand interactions is still a challenge in molecular docking. For this reason, this study reviews
four basic types of scoring functions, … of the scoring functions for protein–ligand docking …
four basic types of scoring functions, … of the scoring functions for protein–ligand docking …
Lin_F9: a linear empirical scoring function for protein–ligand docking
… scoring function, a major motivation for the current work is to develop a linear empirical scoring
function to improve its scoring … –ligand interactions and midrange interactions. In the Vina …
function to improve its scoring … –ligand interactions and midrange interactions. In the Vina …
Nonlinear scoring functions for similarity-based ligand docking and binding affinity prediction
M Brylinski - 2013 - ACS Publications
… ligand docking and binding affinity prediction. eSimDock employs nonlinear machine
learning-based scoring functions to improve the accuracy of ligand … ) of the predicted ligand poses …
learning-based scoring functions to improve the accuracy of ligand … ) of the predicted ligand poses …
A critical assessment of docking programs and scoring functions
GL Warren, CW Andrews, AM Capelli… - Journal of medicinal …, 2006 - ACS Publications
… pose was within 2 Å of the crystal conformation while gray bars indicate the additional
percentage of ligands docked within 4 Å. Where multiple protocols were possible for a given …
percentage of ligands docked within 4 Å. Where multiple protocols were possible for a given …
Assessing scoring functions for protein− ligand interactions
… simulations can help to identify the “ideal” receptor, ie, the one that yields low rmsd N values
for the majority of the ligands docked into this receptor. This receptor would be 3ptb and …
for the majority of the ligands docked into this receptor. This receptor would be 3ptb and …
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