Computer Aided Drug Design

To obtain potent, selective and safe drug, in silico methods are employed at early stages of development process. Main tasks of the Computer Aided Drug Design include: virtual screening (evaluation of methodology, results asessment), proteins' homology structures preparation, ligands binding mode prediction, estimation and evaluation of ADMET parameters, QSAR analysis.

We have a wide spectrum of chemo- and bioinformatics software on board. We are also developing and implementing new, unique algorithms (eg. ligand-protein complex fingerprints). Our special interest is focused on the use of artificial intelligence methods in drug design and evaluation of ADMET parameters.