Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

Quantitative structure–activity relationship (QSAR) modelling, an approach that was
introduced 60 years ago, is widely used in computer-aided drug design. In recent years …

Recently,'tangible'virtual libraries have made billions of molecules readily available.
Prioritizing these molecules for synthesis and testing demands computational approaches …

Purchasable chemical space has grown rapidly into the tens of billions of molecules,
providing unprecedented opportunities for ligand discovery but straining the tools that might …

Epik version 7 is a software program that uses machine learning for predicting the p K a
values and protonation state distribution of complex, druglike molecules. Using an ensemble …

Technological advances and practical applications of the chemical space concept in drug
discovery, natural product research, and other research areas have attracted the scientific …

Drug discovery aims to select proper targets and drug candidates to address unmet clinical
needs. The end-to-end drug discovery process includes all stages of drug discovery from …

The size of actionable chemical spaces is surging, owing to a variety of novel techniques,
both computational and experimental. As a consequence, novel molecular matter is now at …

Recent efforts to synthetically expand drug‐like chemical libraries have led to the
emergence of unprecedently large virtual databases. This surge of make‐on‐demand …

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