Comparative assessment of scoring functions: the CASF-2016 update
In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …
ligand interactions. A variety of scoring functions have been developed so far, and thus …
Assessing protein–ligand interaction scoring functions with the CASF-2013 benchmark
Scoring functions are a group of computational methods widely applied in structure-based
drug design for fast evaluation of protein–ligand interactions. To date, a whole spectrum of …
drug design for fast evaluation of protein–ligand interactions. To date, a whole spectrum of …
Comparative assessment of scoring functions on an updated benchmark: 2. Evaluation methods and general results
Our comparative assessment of scoring functions (CASF) benchmark is created to provide
an objective evaluation of current scoring functions. The key idea of CASF is to compare the …
an objective evaluation of current scoring functions. The key idea of CASF is to compare the …
Comparative assessment of scoring functions on a diverse test set
Scoring functions are widely applied to the evaluation of protein− ligand binding in structure-
based drug design. We have conducted a comparative assessment of 16 popular scoring …
based drug design. We have conducted a comparative assessment of 16 popular scoring …
Comparative assessment of scoring functions on an updated benchmark: 1. Compilation of the test set
Y Li, Z Liu, J Li, L Han, J Liu, Z Zhao… - Journal of chemical …, 2014 - ACS Publications
Scoring functions are often applied in combination with molecular docking methods to
predict ligand binding poses and ligand binding affinities or to identify active compounds …
predict ligand binding poses and ligand binding affinities or to identify active compounds …
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
The scoring function is one of the most important components in structure-based drug
design. Despite considerable success, accurate and rapid prediction of protein–ligand …
design. Despite considerable success, accurate and rapid prediction of protein–ligand …
Comparative evaluation of 11 scoring functions for molecular docking
Eleven popular scoring functions have been tested on 100 protein− ligand complexes to
evaluate their abilities to reproduce experimentally determined structures and binding …
evaluate their abilities to reproduce experimentally determined structures and binding …
Forging the basis for developing protein–ligand interaction scoring functions
Z Liu, M Su, L Han, J Liu, Q Yang, Y Li… - Accounts of chemical …, 2017 - ACS Publications
Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …
evaluation of protein–ligand interactions. They are often applied in combination with …
Evaluation of AutoDock and AutoDock Vina on the CASF-2013 benchmark
T Gaillard - Journal of chemical information and modeling, 2018 - ACS Publications
Computer-aided protein–ligand binding predictions are a valuable help in drug discovery.
Protein–ligand docking programs generally consist of two main components: a scoring …
Protein–ligand docking programs generally consist of two main components: a scoring …
Statistical potential for modeling and ranking of protein–ligand interactions
Applications in structural biology and medicinal chemistry require protein–ligand scoring
functions for two distinct tasks:(i) ranking different poses of a small molecule in a protein …
functions for two distinct tasks:(i) ranking different poses of a small molecule in a protein …