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 …
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 …
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 …
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 …
CSAR benchmark exercise of 2010: selection of the protein–ligand complexes
JB Dunbar Jr, RD Smith, CY Yang… - Journal of chemical …, 2011 - ACS Publications
A major goal in drug design is the improvement of computational methods for docking and
scoring. The Community Structure Activity Resource (CSAR) aims to collect available data …
scoring. The Community Structure Activity Resource (CSAR) aims to collect available data …
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 …
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 …
An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein− ligand complexes
Fourteen popular scoring functions, ie, X-Score, DrugScore, five scoring functions in the
Sybyl software (D-Score, PMF-Score, G-Score, ChemScore, and F-Score), four scoring …
Sybyl software (D-Score, PMF-Score, G-Score, ChemScore, and F-Score), four scoring …
Supervised consensus scoring for docking and virtual screening
R Teramoto, H Fukunishi - Journal of chemical information and …, 2007 - ACS Publications
Docking programs are widely used to discover novel ligands efficiently and can predict
protein− ligand complex structures with reasonable accuracy and speed. However, there is …
protein− ligand complex structures with reasonable accuracy and speed. However, there is …