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 emergence of ultra-large screening libraries, filled to the brim with billions of readily
available compounds, poses a growing challenge for docking-based virtual screening …

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 drug discovery is a process for both hit finding and optimization that relies
on a validated three-dimensional model of a target biomolecule, used to rationalize the …

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 …

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 …

Recent rapid expansion of make‐on‐demand, purchasable, chemical libraries comprising
dozens of billions or even trillions of molecules has challenged the efficient application of …

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

Molecular docking predicts whether and how small molecules bind to a macromolecular
target using a suitable 3D structure. Scoring functions for structure‐based virtual screening …

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 …