|MOL ECULAR PR OPERTIES O PTIMIZATION PROJECT|
01 March 2005
ISTC Project # 888. The investigation of KCCA program for water-octanol solubility, and lipophilicity were conducted for the 1 st assignment.
10 July 2005
Workshop «QSAR in Ecotoxicity Researches».
18 December 2005
Grant of Ministry of Education and Science of Russian Federation «Computer Program for Chemicals Toxicity Calculation»
13 May 2004
Participation in the 10th International Workshop on Quantitative Structure-Activity Relationship in the Human Health and Environmental Sciences. Liverpool, UK
20 April 2003
Internet access of Common line version of 2D/3D HYBOT 2003 Enthalpy calculation for any organic H-bond complexes, Simultaneous calculation of enthalpy, free energy and overall H-bond atom factors as well as 26 two dimension and 14 three dimension- molecular descriptors based on new H-bond potentials. (http://www.ibmh.msk.su/molpro/hybot)
2 April 2003
Version SLIPPER-2003 program package New training sets for solubility prediction (2500 entries instead of 1500) and human intestinal absorption prediction (400 entries instead of 300). Calculation of lipophilicity, solubility in water as well as its complete pH dependent profiles and also human intestinal absorption.
1 March 2003
Version HYBOT-2003 program package for Windows (95/98/2000/NT) Simultaneous calculation of enthalpy, free energy and overall H-bond atom factors as well as 32 molecular descriptors.
5 January 2003
Version 2D/3D HYBOT-2003 program package for UNIX/LINUX including common line and Sybyl platform versions. Simultaneous calculation of enthalpy, free energy and overall H-bond atom factors as well as 26 two dimension and 14 three dimension-molecular descriptors based on new H-bond potentials.
15 July 2002
Publication: O.A.Raevsky, S.V.Trepalin, H.P.Trepalina, V.A.Gerasimenko, O.E.Raevskaja SLIPPER-2001 - Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity, J.Chem.Inf. & Comput.Sci., v.42, N3, 540-549 (2002).
10 June 2002
Publication: O.A.Raevsky, V.S.Skvortsov, 3D hydrogen bond thermodynamics (HYBOT) potentials in molecular modelling, Journal of Computer-Aided Molecular Design, 16, 1-10 (2002).
4 April 2002
Registration of Program Package HYBOT in UNIX in Russian State Department of Patents and Trade Mark. N 2002610496. Authors and rights owners are Raevsky. O.A., Skvortsov, S.V., Grigor'ev. V.Ju,, Trepalin S.V.)
26 March 2002
Registration of Program Package BALPS (Bioavailability, Absorption, Lipophilicity, Permeability, Solubility) in Russian State Department of Patents and Trade Mark. N 2002610496 Authors and rights owners are Raevsky, O.A., Trepalin, S.V., Trepalina, S.V., Raevskaja, O.E. Program package calculates lipophilicity, solubility of neutral chemicals and drugs, as well as H-bond permeability barrier and bioavailability index.
12 June 2001
New approach for predicting the lipophilicity, solubility and oral absorption of drugs in human on the basis of similarity and physicochemical descriptors is realized in the program package SLIPPER-2001.
7 June 2001
New program 3D HYBOT based on new H-bond potencials as modul the program package HYBOT in UNIX
11 March 2001
Publication: O.A.Raevsky, Molecular Lipophilicity Calculation of Chemically Heterogeneous Chemicals and Drugs on the Basis of Structural Similarity and Physicochemical parameters, SAR &QSAR in Environmental Research, v.12, 367-381 (2001)
New product the program package HYBOT-PLUS-2000/CHED which insures complete information about H-bond and other physicochemical descriptors for Computer-Aided Molecular Design and QSAR is available. See PRODUCTS: HYBOT-PLUS-2000/CHED Quantitative description of Caco-2 permeability and absorption in human of 14 drugs look in RESEARCHES: CACO-2 PERMEABILITY AND ABSORPTIONFirst description of drugs distribution in an organism on the basis of H-bond and other physicochemical descriptors calculated by means of HYBOT-PLUS look in RESEARCHES: DRUG DISTRIBUTION
New exampleof successful application of H-bond descriptors for quantitutive description and prediction of oral drug absorption in Human was recently obtained in MOLPRO Project (see CHEMICALS AND DRUGS PROPERTIES PREDICTION ).
Installion demo-version HYBOTPLUS .
Last changes and installion 1st version webproject.