NICEdrug.ch is a resource allowing systematic and large-scale computational analysis of drug biochemistry, enzymatic targets, and toxicity in the context of cellular metabolism.

AlphaFold2's inability to generate non-native conformations for docking is addressed by AI-molecular dynamics method AlphaFold2-RAVE, which produces Boltzmann-ranked conformations, enabling the retrospective discovery of type II kinase inhibitors.

Large scale virtual screening using recently solved structures of Melatonin receptors yield discovery of 10 new high-affinity selective agonists, also revealing novel functional features, including biased signaling at Melatonin receptors.

Detailed structural analysis of NPAS1-ARNT and NPAS3-ARNT complexes, and further comparisons with other bHLH-PAS protein structures, show that this family of mammalian transcription factors have distinct ligand-binding pockets within their molecular architectures.

Structure-based virtual screening reveals multiple novel TRPV5 inhibitors that bind and exert their effect from previously unidentified binding sites as characterized by cryo-electron microscopy and electrophysiology.

The occupation of a sub-pocket near the Na⁺-binding site in D₂R by the Na⁺-insensitive antagonists is the structural basis for their greater inverse agonism than that of the Na⁺-sensitive ligands.

Mechanotransduction signaling analysis suggests that mechanical tension can sensitize, desensitize, and reverse cell responses to biochemical agonists, as well as provide mechano-adaptive targets for regionally specific drug responses.

Small molecule inhibitors identified in a biophysical high-throughout screening assay confirm the importance of the interaction between single-stranded DNA and the protein RAD52 for the survival of BRCA2-depleted cells.

Allosteric mechanism of dual β-lactam binding in L,D-transpeptidase from Mycobacterium tuberculosis.

A combination of simulations and experiments was used to discover druggable cryptic pockets in non-structural protein 1, a promising but difficult target for coronaviruses, indicating a viable drug discovery approach for otherwise undruggable targets.