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 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: 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 …
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 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 …
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 …
Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power
Z Wang, H Sun, X Yao, D Li, L Xu, Y Li… - Physical Chemistry …, 2016 - pubs.rsc.org
As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …
design, molecular docking can be used not only to identify the correct conformation of a …
SFCscoreRF: A Random Forest-Based Scoring Function for Improved Affinity Prediction of Protein–Ligand Complexes
D Zilian, CA Sotriffer - Journal of chemical information and …, 2013 - ACS Publications
A major shortcoming of empirical scoring functions for protein–ligand complexes is the low
degree of correlation between predicted and experimental binding affinities, as frequently …
degree of correlation between predicted and experimental binding affinities, as frequently …
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 …
Improving scoring‐docking‐screening powers of protein–ligand scoring functions using random forest
The development of new protein–ligand scoring functions using machine learning
algorithms, such as random forest, has been of significant interest. By efficiently utilizing …
algorithms, such as random forest, has been of significant interest. By efficiently utilizing …