// Topic
Computational Chemistry
Docking, free energy calculations, molecular dynamics, QSAR and structure-based design, read for what actually helps a medicinal chemist decide.
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HighPlay3: designing cyclic peptides that bind and cross membranes
Cyclic peptides offer strong affinity and selectivity, but membrane permeability limits oral bioavailability. The authors argue that existing AI tools mostly optimize affinity and neglect permeability. HighPlay3 (Eur J Med Chem, 16 October 2026) is a structure-integrated de novo design platform that iteratively evaluates structure…
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AlphaFold in structure-based design: what predicted models can (and cannot) do for medicinal chemists
A review in Eur J Med Chem (17 October 2026) takes stock of AlphaFold structures in drug discovery. It covers target identification, binding-site prediction, docking, virtual screening, lead optimization and SAR interpretation, with examples in oncology, antimicrobial resistance, neurodegeneration and targeted protein degradation. Two numbers…