A pervasive challenge in drug design is determining how to expand a ligand─ a small
molecule that binds to a target biomolecule─ in order to improve various properties of the …

Computational techniques, including virtual screening, de novo design, and generative
models, play an increasing role in expediting DMTA cycles for modern molecular discovery …

People in the life sciences who work with Artificial Intelligence (AI) and Machine Learning
(ML) are under increased pressure to develop algorithms faster than ever. The possibility of …

Millions of experimental animals are widely used in the assessment of toxicological or
biological effects of manufactured nanomaterials in medical technology. However, the …

Machine learning has been increasingly applied to the field of computer-aided drug
discovery in recent years, leading to notable advances in binding-affinity prediction, virtual …

Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …

Highlights•Compound enumeration coupled with docking is rapidly gaining
popularity.•Docking-based generative models are reviewed.•New taxonomy for docking …

Abstract Poly (ADP-ribose) polymerase 1 (PARP1, also known as ADPRT1) is a
multifunctional human ADP-ribosyltransferase. It plays a role in multiple DNA repair …

In recent years, deep molecular generative models have emerged as promising methods for
de novo molecular design. Thanks to the rapid advance of deep learning techniques, deep …

Intracellular condensates are highly multi-component systems in which complex phase
behaviour can ensue, including the formation of architectures comprising multiple …