Artificial intelligence and specifically machine learning applications are nowadays used in a
variety of scientific applications and cutting-edge technologies, where they have a …

In this Perspective, we outline the essential physicochemical aspects that need to be
considered when building a reliable approach to describe absorption properties of solvated …

Virtual high throughput screening (vHTS) in drug discovery is a powerful approach to identify
hits: when applied successfully, it can be much faster and cheaper than experimental high …

Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …

Computational programs accelerate the chemical discovery processes but often need
proper three-dimensional molecular information as part of the input. Getting optimal …

In this study, an integrated in silico–in vitro approach was employed to discover natural
products (NPs) active against SARS-CoV-2. The two SARS-CoV-2 viral proteases, ie, main …

Small-molecule conformer generation (SMCG) is an extremely important task in both ligand-
and structure-based computer-aided drug design, especially during the hit discovery phase …

Computer-aided drug design methods such as docking, pharmacophore searching, 3D
database searching, and the creation of 3D-QSAR models need conformational ensembles …

We present a review of the field of high-throughput virtual screening for organic electronics
materials focusing on the sequence of methodological choices that determine each virtual …

Quantum–mechanical transition states can aid in the identification of promising catalysts for
methane C–H activation and functionalization. However, only a limited amount of the vast …