… negative data to the training of the Surflex-Dock scoring function, we were able to estimate
parameters … that ad hoc terms were required to make use of the function in docking. The new …

… interaction terms derived from weighted structural parameters. … of a training set of protein−ligand
complexes. The archetypical … an assessment of nine scoring functions for protein−ligand …

… The training set used in this study comprises 170 proteinligand … a binding score lower than
– 0.10 units is defined as “BAD”; … This makes the interpretation of protein-ligand interaction …

… approach on a data set of 118 protein–ligand complexes we … and broadly scoring
protein–ligand interactions. Various sources … positive-positive and negative-negative atom …

… scoring function to assess protein–ligand interactions. … constants for a training set of
protein–ligand complexes. Because of … for protein–ligand complexes can be defined as the …

… native protein–ligand complex is expressed as the negative … protein–ligand pairs in training,
validation and test sets. The … scoring framework for predicting protein–ligand interactions, …

… of which was in the original training set. … using version 3 of preparing the protein−ligand
data set. The mean absolute error for version 3 is 1.29 kcal/mol for the optimized parameter set. …

… model for protein–ligand scoring that is trained to classify … distinct targets and 3251 negative
examples from 300 distinct … networks to score protein–ligand interactions using a direct, …

… of positive charge and negative charge, respectively. … of the PDBbind database as our training
set, which contains … in the ID-Score scheme (Table S4); parameters for different hydrogen-…

… docking scores and 4D based deep learning scoring method, we … rules of protein–ligand
interactions from the data by deep … -binder complexes as negative. Another possible solution is …