Our Molecular Modeling Group provides cheminformatics, molecular modeling, virtual screening and computational biology service saiming to accelerate hit identification, lead generation and lead optimization stages of the drug discovery process. The group works closely with medicinal chemists and utilizes the state-of-art software, as well as in-house developed tools. The main products of our MM Group are the virtual and physical compound libraries (also called targeted libraries) for screening and diversity-oriented synthesis.

Rapid access to vast Enamine’s off-the shelf compound collection (Screening Collection), as well as Enamine’s explored chemical space for drug-like structures (REAL Database™) enables an exceptionally time-efficient screening, making it often possible to step forward from in-silico data set to the lead generation stage in weeks.


  • 4 FTEs (2 PhD and 2 M.S.)‏


  • high-end workstations
  • HPC cluster (250 CPU cores in 7 nodes)