|MOL ECULAR PR OPERTIES O PTIMIZATION PROJECT|
HYBOTComplete description of hydrogen bonding for QSAR, Molecular Modelling and Drug Design on your desk!
Program package HYBOT under Windows, UNIX, LINUX contains vast databases of thermodynamics parameters of H-bonding (15000 complexes), enthalpy and free energy factors (34000), the program for calculation of enthalpy and free energy of H-bonding as well as 16 two and 10 three dimensional original descriptors.
«Calculation of many different descriptors is possoble using a range of commercially available software packages, such as Sybyl, Cerius2, Tsar, Malconn-Z, HYBOT etc.» (H.Waterbeemd, D.S.Smith, K.Beaumont, D.K.Walker. J. Med. Chem., 44, 1313-1333 (2001))
«A further refinement in PSA approach is expected to come from taking into account the strength of the hydrogen bonds, which in principle already is the basis of the HYBOT approach» (H.Waterbeemd. Drug Bioaviability., Wiley-VCH, Weinheim, 3-20 (2003))
«We have used ABSOLV and three other commercial software packages (HYBOT-PLUS, Molecular modeling Pro and QsarIS) that calculate descriptors of similar classes, to model partitioning in the four solvent-water systems. Overall, HYBOT-PLUS gave the best results.» (J.C.Dearden, D.Bentley. SAR QSAR Environ Res., 13, pp. 185–197 (2002))
Lipinsky (http://www.pharmalabauto.com) estimated the «newer drugs are less permeable» on the basis of HYBOT descriptors.
O.A.Raevsky. Quantification of Non-Covalent Interactions on the Basis of Thermodymanic Hydrogen Bond Parameters, J.Phys Org.Chem., v 10, 404-411 (1997); O.A.Raevsky, K.-J.Schaper, H. van de Waterbeemd, J.McFarland, Hydrogen Bond Contribution to Properties and Activities of Chemicals and Drugs, in "Molecular Modeling and Prediction of Bioactivity" ( eds. K.Gundertofte and F.S.Jorgensen), New Jork:Kluwer/Plenum, 2000, pp.221-227; O.A.Raevsky, V.Skvortsov, 3D hydrogen bond thermodynamics (HYBOT) potentials in molecular modelling, J. Comput.-Aided Molecular Design, 2002, 16, 1-10 ; O.A.Raevsky,V.Ju.Grigor’ev, S.V.Trepalin, HYBOT (Hydrogen Bond Thermodynamics) program package, Registration by Russian State Patent Agency , N 990090, 26.02.99; O.A.Raevsky, V.S.Skvortsov, V.Ju.Grigor’ev, S.V. Trepalin, HYBOT in UNIX/LINUX, Registration by Russian State Patent Agency, N 2002610496, 05.02.02; O.A.Raevsky, V.S.Skvortsov, 3D HYBOT, Registration by Russian State Patent Agency N 2004612207 of 27.09.2004.