Comparative evaluation of virtual screening methods requires a rigorous benchmarking
procedure on diverse, realistic, and unbiased data sets. Recent investigations from …

Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …

An innovative molecular docking algorithm and three specialized high accuracy scoring
functions are introduced in the Lead Finder docking software. Lead Finder's algorithm for …

Scoring functions play an important role in structure-based virtual screening. It has been
widely accepted that target-specific scoring functions (TSSFs) may achieve better …

Molecular docking tools are regularly used to computationally identify new molecules in
virtual screening for drug discovery. However, docking tools suffer from inaccurate scoring …

Machine-learning-based scoring functions (MLSFs) have gained attention for their potential
to improve accuracy in binding affinity prediction and structure-based virtual screening …

We present a novel approach for ligand-based virtual screening by combining query
molecules into a multiple feature tree model called MTree. All molecules are described by …

Molecular docking strategies are one of the most widely used techniques for predicting the
binding mode of a ligand and for obtaining new hits in virtual screening studies. In order to …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

A total of 945 known actives and roughly 10 000 decoy compounds were docked to eight
different targets, and the resulting poses were scored using 10 different scoring functions …