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 …

Protein–ligand scoring functions are widely used in structure-based drug design for fast
evaluation of protein–ligand interactions, and it is of strong interest to develop scoring …

Natural products (NPs) are small molecules produced by living organisms with potential
applications in pharmacology and other industries as many of them are bioactive. This …

Abstract ChEMBL (https://www. ebi. ac. uk/chembl/) is a manually curated, high-quality, large-
scale, open, FAIR and Global Core Biodata Resource of bioactive molecules with drug-like …

Published reports of chemical compounds often contain multiple machine-readable
descriptions which may supplement each other in order to yield coherent and complete …

Large language models have made significant strides in natural language processing,
enabling innovative applications in molecular science by processing textual representations …

Drug–target interactions (DTIs) play a key role in drug discovery and development as they
are critical in understanding the complex mechanisms of underlying drugs and their …

Generating molecules with high binding affinities to target proteins (aka structure-based
drug design) is a fundamental and challenging task in drug discovery. Recently, deep …

Designing ligand molecules that bind to specific protein binding sites is a fundamental
problem in structure-based drug design. Although deep generative models and geometric …

Application of machine and deep learning methods in drug discovery and cancer research
has gained a considerable amount of attention in the past years. As the field grows, it …