Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …

Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

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 …

Highlights•We review machine learning methods/tools relevant to ligand-based virtual
screening.•Machine learning methods classify compounds and predict new active …

The scoring function is one of the most important components in structure-based drug
design. Despite considerable success, accurate and rapid prediction of protein–ligand …

The identification and optimization of lead compounds are inalienable components in drug
design and discovery pipelines. As a powerful computational approach for the identification …

The performance of the site-features docking algorithm LibDock has been evaluated across
eight GlaxoSmithKline targets as a follow-up to a broad validation study of docking and …

Adverse side effects of drug–drug interactions induced by human cytochrome P450 (CYP)
inhibition is an important consideration, especially, during the research phase of drug …

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 …

The molecular docking tools Autodock and Surflex accurately reproduce the crystallographic
structures of a collection of small molecule ligands that have been shown to bind nucleic …