Sjors H. W. Scheres

DBMol: Design of High-Affinity, Target-Specific Small Molecules through Structure Prediction Models

Yiming Qin, Kai Yi, Miruna Cretu, Sjors H. W. Scheres, Pietro Liò, Pascal Frossard

Designing small molecule ligands that bind with high affinity to specific protein pockets is a fundamental goal in drug discovery, as small molecules constitute a major fraction of approved therapeutics. Recent breakthroughs in structure prediction, such as AlphaFold-3 and Boltz-…Read more