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

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 …

Abstract Structure-based virtual ligand screening is emerging as a key paradigm for early
drug discovery owing to the availability of high-resolution target structures,,–and ultra-large …

Understanding the interactions formed between a ligand and its molecular target is key to
guiding the optimization of molecules. Different experimental and computational methods …

G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in
the human genome and are important therapeutic targets. During the last decade, the …

Structure-based virtual screening relies on classical scoring functions that often fail to
reliably discriminate binders from nonbinders. In this work, we present a high-throughput …

This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this first part, we describe a classification for …

Bayesian optimization (BayesOpt) is a gold standard for query-efficient continuous
optimization. However, its adoption for drug design has been hindered by the discrete, high …

Highlights•GNN has attracted wide attention from the field of designing drug molecules.•The
applications of GNN in molecule scoring, molecule generation and optimization, and …

The discovery of functional molecules is an expensive and time-consuming process,
exemplified by the rising costs of small molecule therapeutic discovery. One class of …