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.