This study addresses a number of topical issues around the use of protein− ligand docking
in virtual screening. We show that, for the validation of such methods, it is key to use focused …

There are several methods for virtual screening of databases of small organic compounds to
find tight binders to a given protein target. Recent reviews in Drug Discovery Today have …

We present the results of a comprehensive study in which we explored how the docking
procedure affects the performance of a virtual screening approach. We used four docking …

Three different database docking programs (Dock, FlexX, Gold) have been used in
combination with seven scoring functions (Chemscore, Dock, FlexX, Fresno, Gold, Pmf …

Ligand-docking-based methods are starting to play a critical role in lead discovery and
optimization, thus resulting in new 'drug-candidates'. They offer the possibility to go beyond …

The performance of several commercially available docking programs is compared in the
context of virtual screening. Five different protein targets are used, each with several known …

The docking methods used in structure-based virtual database screening offer the ability to
quickly and cheaply estimate the affinity and binding mode of a ligand for the protein …

In this review, we highlight recent applications of machine learning to virtual screening,
focusing on the use of supervised techniques to train statistical learning algorithms to …

Virtual screening by molecular docking has become a widely used approach to lead
discovery in the pharmaceutical industry when a high-resolution structure of the biological …

Background In a structure-based virtual screening, the choice of the docking program is
essential for the success of a hit identification. Benchmarks are meant to help in guiding this …