Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains
use AI, including molecular simulation for drug discovery. In this review, we provide an …

Drug discovery is a cost and time-intensive process that is often assisted by computational
methods, such as virtual screening, to speed up and guide the design of new compounds …

Abstract The recently emerged 2019 Novel Coronavirus (SARS‐CoV‐2) and associated
COVID‐19 disease cause serious or even fatal respiratory tract infection and yet no …

Accurate prediction of binding affinities from protein–ligand atomic coordinates remains a
major challenge in early stages of drug discovery. Using modular message passing graph …

Predicting accurate protein–ligand binding affinities is an important task in drug discovery
but remains a challenge even with computationally expensive biophysics-based energy …

Scoring functions are important components in molecular docking for structure-based drug
discovery. Traditional scoring functions, generally empirical-or force field-based, are robust …

A novel coronavirus, called 2019-nCoV, was recently found in Wuhan, Hubei Province of
China, and now is spreading across China and other parts of the world. Although there are …

A typical drug discovery project involves identifying active compounds with significant
binding potential for selected disease-specific targets. Experimental high-throughput …

Protein–ligand docking is an essential tool in structure-based drug design with applications
ranging from virtual high-throughput screening to pose prediction for lead optimization. Most …

Accurate prediction of the binding affinity of a protein-ligand complex is essential for efficient
and successful rational drug design. Therefore, many binding affinity prediction methods …