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 …

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 …

Empirical scoring functions to calculate binding affinities of protein–ligand complexes have
been calibrated based on experimental structure and affinity data collected from public and …

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 …

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 …

Scoring functions have been widely used to assess protein–ligand binding affinity in
structure-based drug discovery. However, currently commonly used scoring functions face …

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 …

The prediction of protein–ligand binding affinity has recently been improved remarkably by
machine-learning-based scoring functions. For example, using a set of simple descriptors …

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 …

The development of a new knowledge-based scoring function (DrugScore) and its power to
recognize binding modes close to experiment, to predict binding affinities, and to identify 'hot …