Adjustment of our system, SOL, for the thrombin inhibitor research was executed throughout a screening of the NCI databases, since we when compared genuine inhibitory pursuits of these compounds to their scoring capabilities in our theoretical calculations. As a outcome, 5 new inhibitor molecules had been discovered. Aside from, even though screening compounds from NCI, we discovered that some compounds with an isothiuronium team in the P1 situation of the ligand were sufficiently successful thrombin inhibitors. At the moment, this moiety has not been utilized as a fragment in the P1 place of thrombin inhibitors. In the following stage of the research, we created big digital libraries of ligands as feasible thrombin 1255580-76-7 inhibitors, getting into account all discovered styles. We concentrated on variants of basic fragments in the P1 situation and on a lookup for the best linker length connecting this fragment with the INK-1197 residue in the P2 place of inhibitor. As was mentioned prior to, the orcinol and benzenesulfonic acid residues ended up selected as P2 and P3 fragments of our new inhibitors, respectively.