Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

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 …

On average, an approved drug currently costs US $2–3 billion and takes more than 10 years
to develop. In part, this is due to expensive and time-consuming wet-laboratory experiments …

Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …

We introduce the Open Force Field (OpenFF) 2.0. 0 small molecule force field for drug-like
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …

The novel Wuhan coronavirus (SARS-CoV-2) has been sequenced, and the virus shares
substantial similarity with SARS-CoV. Here, using a computational model of the spike …

In 1982, Kuntz et al. published an article with the title “A Geometric Approach to
Macromolecule-Ligand Interactions”, where they described a method “to explore …

Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …

We present a supercomputer-driven pipeline for in silico drug discovery using enhanced
sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use …

The recently developed AlphaFold2 (AF2) algorithm predicts proteins' 3D structures from
amino acid sequences. The open AlphaFold protein structure database covers the complete …