The 1st Leader Seminar Series at BSRC Alexander Fleming was entitled ‘In silico tools for the discovery and optimization of bioactive compounds‘, and the talk was given by Prof. Emmanuel Mikros from National and Kapodistrian University of Athens, Division of Pharmaceutical Chemistry, Department of Pharmacy.

Date: Friday, November 7, 2025 13:00 pm
Venue: BSRC Fleming Lecture Theatre

The aim of this presentation was to illustrate examples of the implementation of computational tools in conjunction with screening using biophysical methods for the identification and optimization of bioactive compounds. In a first example we addressed issues related to robustness of virtual screening in a systematic manner by comparing in silico calculations performed under a consensus ranking scheme with the in vitro experimental evaluation of a small chemical library against four well validated kinase targets. In a second example, we demonstrated how consensus ranking can be used in close relation with computational mapping of the binding site solvation to hit-to lead optimization of pharmacological targets like the bromodomain PB1 and estrogen receptor.