New drug production, from target identification to marketing approval, takes over 12 years
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …

The rapid and accurate in silico prediction of protein-ligand binding free energies or binding
affinities has the potential to transform drug discovery. In recent years, there has been a …

New chemical entities (NCEs) such as small molecules and antibody–drug conjugates have
strong binding affinity for biological targets, which provide deep insights into structure …

Zinc chloride mediated synthesis, density functional theory (DFT) studies and molecular
docking of new carboxamide derivatives containing sulphonamide functionality is reported …

Knowledge about the substrate scope for a given enzyme is informative for elucidating
biochemical pathways and also for expanding applications of the enzyme. However, no …

The theory behind computation of absolute binding free energies using explicit-solvent
molecular simulations is well-established, yet somewhat complex, with counter-intuitive …

CDK1 (cyclin dependent kinase 1) is a key regulator of the cell cycle and is frequently
dysregulated in cancer, making it a promising target for anticancer therapy. Securigera …

Abstract Machine learning (ML) is a promising approach for predicting small molecule
properties in drug discovery. Here, we provide a comprehensive overview of various ML …

A functional group in a molecule is a structural fragment consisting of a few atoms or a single
atom that imparts reactivity to a molecule. Hence, defining functional groups is crucial in …

The development of microbial products for cancer treatment has been in the spotlight in
recent years. In order to accelerate the lengthy and expensive drug development process, in …