Meet Ann Cleves

Ann is a specialist in 3D molecular design, predictive pharmacology, and lead discovery and optimization, with more than 25 years of experience developing and applying ligand- and structure-based design software. Her work focuses particularly on complex macrocyclic ligands, an increasingly important area of drug discovery as researchers seek to address targets once considered undruggable.

At Optibrium, Ann works with pharmaceutical and agrochemical partners to make complex 3D modeling more practical for drug designers. Recent collaborations, including work with Merck on conformational analysis of macrocyclic peptides using NMR chemical shifts, reflect her role in bringing computational methods, experimental data, and medicinal chemistry together.

“Small molecules have clear advantages, including ease of optimization for oral dosing and tractability for computational modelling, from virtual screening to lead optimization and ADMET improvement. Rather than being overshadowed, it might be better to think of the small molecule modality being expanded. The small molecule concept had largely conformed to the rule-of-five complexity and property limits, but it is now expanding beyond that space.”