BACKGROUND Understanding biology, particularly at the level of actionable drug
discovery, is often a matter of developing accurate stories about how proteins work. This …

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 …

The design of PROteolysis-TArgeting Chimeras (PROTACs) requires bringing an E3 ligase
into proximity with a target protein to modulate the concentration of the latter through its …

Human transmission of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2),
causative pathogen of the COVID-19 pandemic, exerts a massive health and socioeconomic …

Abstract Critical Assessment of Structure Prediction 15 (CASP15) added a new category of
ligand prediction to promote the development of protein/RNA‐ligand modeling methods …

In the ligand prediction category of CASP15, the challenge was to predict the positions and
conformations of small molecules binding to proteins that were provided as amino acid …

The template-based approach has been essential for achieving high-quality models in the
recent rounds of blind protein-protein docking competition CAPRI (Critical Assessment of …

Light-activable spatiotemporal control of PROTAC-induced protein degradation was
achieved with novel arylazopyrazole photoswitchable PROTACs (AP-PROTACs). The use of …

Solvation and binding thermodynamics of a drug-like molecule is quantified by the
respective free energy (FE) change that governs physical properties like log P/log D and …

Macrocyclic inhibitors are characterized by large ring scaffolds. The interdependence of ring
torsions poses a major challenge for computational modeling techniques like conformational …