title: Fragment-based development of HCV protease inhibitors for the treatment of hepatitis C.
abstract: A novel computational technology based on fragmentation of the chemical compounds has been used for the fast and efficient prediction of activities of prospective protease inhibitors of the hepatitis C virus. This study spans over a discovery cycle from the theoretical prediction of new HCV NS3 protease inhibitors to the first cytotoxicity experimental tests of the best candidates. The measured cytotoxicity of the compounds indicated that at least two candidates would be suitable further development of drugs.
authors.affiliation: MolCode, Ltd., Turu 2, Tartu 51013, Estonia. mati.karelson@ttu.ee
authors.forename: Mati
authors.initials: M
authors.lastname: Karelson
authors.forename: Dimitar A
authors.initials: DA
authors.lastname: Dobchev
authors.forename: Gunnar
authors.initials: G
authors.lastname: Karelson
authors.forename: Tarmo
authors.initials: T
authors.lastname: Tamm
authors.forename: Kaido
authors.initials: K
authors.lastname: Tämm
authors.forename: Andrei
authors.initials: A
authors.lastname: Nikonov
authors.forename: Margit
authors.initials: M
authors.lastname: Mutso
authors.forename: Andres
authors.initials: A
authors.lastname: Merits
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry* / Q000494:pharmacology*; D003198:Computer Simulation; D016174:Hepacivirus / Q000187:drug effects / Q000201:enzymology*; D006526:Hepatitis C / Q000188:drug therapy / Q000201:enzymology; D006801:Humans; D016014:Linear Models; D008954:Models, Biological; D010447:Peptide Hydrolases / Q000378:metabolism*; D011480:Protease Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000998:Antiviral Agents; D011480:Protease Inhibitors; D010447:Peptide Hydrolases