With the recent explosion of chemical libraries beyond a billion molecules, more efficient
virtual screening approaches are needed. The Deep Docking (DD) platform enables up to …

Structure-based virtual screening methods are, nowadays, one of the key pillars of
computational drug discovery. In recent years, a series of studies have reported docking …

The present contribution introduces a novel computational protocol called PyRMD2Dock,
which combines the Ligand-Based Virtual Screening (LBVS) tool PyRMD with the popular …

Drug discovery is a rigorous process that requires billion dollars of investments and decades
of research to bring a molecule “from bench to a bedside”. While virtual docking can …

Structure-based virtual screening is an important tool in early stage drug discovery that
scores the interactions between a target protein and candidate ligands. As virtual libraries …

With the advent of make-on-demand commercial libraries, the number of purchasable
compounds available for virtual screening and assay has grown explosively in recent years …

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 …

Docking is commonly applied to drug design efforts, especially high-throughput virtual
screenings of small molecules, to identify new compounds that bind to a given target …

Molecular docking, a structure-based virtual screening method, is a reliable tool to enrich
potential bioactive molecules from molecular databases. With the rapid expansion of …

Background Molecular-docking-based virtual screening is an important tool in drug
discovery that is used to significantly reduce the number of possible chemical compounds to …