The amount of resolved X-ray structures of protein-ligand complexes have exploded during
the last decade. This has initiated much improvement of docking methods by an advanced …

The scoring function is one of the key issues in protein–ligand docking for structure-based
drug design. Despite considerable success in the past decades, the scoring problem …

In the field of medicinal chemistry there is increasing focus on identifying key proteins whose
biochemical functions can firmly be linked to serious diseases. Such proteins become …

Accurately predicting protein–ligand binding affinities can substantially facilitate the drug
discovery process, but it remains as a difficult problem. To tackle the challenge, many …

Recently, Kramer and Gedeck published an article1 in this journal which referred
extensively to our previous work on the scoring function RF-Score. 2 This machine learning …

Target-specific optimization of scoring functions for protein–ligand docking is an effective
method for significantly improving the discrimination of active and inactive molecules in …

Assessing whether a protein structure is a good target or not before actually doing structure-
based drug design on it is an important step to speed up the ligand discovery process. This …

An assessment of nine scoring functions commonly applied in docking using a set of 189
protein− ligand complexes is presented. The scoring functions include the CHARMm …

Motivation: The ability to predict binding profiles for an arbitrary protein can significantly
improve the areas of drug discovery, lead optimization and protein function prediction. At …

Small molecule drugs are rarely selective enough to interact solely with their designated
targets. Unintended “off‐target” interactions often lead to side effects, but also …