MOL ECULAR PR OPERTIES O PTIMIZATION PROJECT |
- O.A.Raevsky and V.S.Skvortsov, Quantifying hydrogen bonding in QSAR and molecular modeling, SAR & QSAR in Environmental Research, 2005, 12, 287-300.
- O.Raevsky, E.Andreeva, O.Raevskaja, V.Skvortsov and K.Schaper, QSPR Analysis of the Partitioning of Vapours Chemicals in Water-Gas Phase System and the Water Solubility of Liquid and Solid Chemicals on the Basis of Fragment and Physicochemical Similarity and HYBOT Descriptors, SAR & QSAR in Environmental Research, 2005, 12, 191-202.
- O.A.Raevsky, Physicochemical Descriptors in Property-Based Drug Design, Minireview in Medicinal Chemistry, 2004, 4, 1041-1052.
- O.A.Raevsky and J.C.Dearden, Creation of Predictive Models of Aquatic Toxicity of Environmental Pollutants with Different Mechanisms of Action on the Basis of Molecular Similarity and HYBOT Descriptors, SAR & QSAR in Environmental Research, 2004, 15, 433-448.
- O.A.Raevsky, O.E.Raevskaja, K.-J.Schaper, Analysis of water solubility data on the basis of HYBOT descriptors. Part 3. Solubility of crystal neutral chemicals and drugs, QSAR & Comb.Sci., 2004, 23, 327-343.
- K.-J.Schaper, B.Kunz and O.A.Raevsky, Analysis of water solubility data on the basis of HYBOT descriptors. Part 2. Solubility of Liquid Chemicals and Drugs, QSAR & Comb.Sci., 2003, 22, 943-958.
- O.A.Raevsky and K.-J.Schaper, Analysis of water solubility data on the basis of HYBOT descriptors. Part 1.Partitioning of Volatile Chemicals in the Water- Gas Phase System, QSAR & Comb.Sci., 2003, 22, 926-942.
- BALPS (Bioavailability, Absorption, Lipophilicity, Permeability, Solubility), Raevsky, O.A., Trepalin, S.V., Trepalina, E.P., Raevskaya O.E., Registration by Russian State Patent Agency N 2002610438 of 26.02.2002
- BIODOST program package, Raevsky, O.A., Kasachenko I.V., Raevskaya O.E., Registration by Russian State Patent Agency N 20036112669 of 09.12.2003
- 3D HYBOT, Registration by Russian State Patent Agency N 2004612207 of 27.09.2004
- MedChemDesk (MEDicinal CHEMical DESK), O.A.Raevsky, V.S.Skvortsov, O.E.Raevskaja, Registration by Russian State Patent Agency N 2004612206 of 27.09.2004
- O.A.Raevsky, S.V.Trepalin, E.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., 2002, 42, 540-549.
- 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, K.-J.Schaper, P.Artursson, J.W.McFarland, A Novel Approach for Prediction of Intestinal Absorption of Drugs in Human based on Hydrogen Bond Descriptors and Structural Similarity, Quant. Struct.-Act.Relat., 2002, 20, 402-413.
- O.A.Raevsky, V.I.Fetisov, E.P.Trepalina, J.W.McFarland and K.-J.Schaper, Quantitative Estimation of Drug Absorption in Humans for Passively Transported Compounds on the Basis of Their Physicochemical Parameters, Quant. Struct.-Act.Relat., 2000, 20, 366-373.
- O.A.Raevsky, K.-J.Schaper, H.van de Waterbeemd, J.W.McFarland, Hydrogen bond contributions to properties and activities of cemicals and drugs, in "Molecular Modelling and Prediction of Bioactivity", eds. K.Gundertofe and F.Jorgensen, 2000, Kluwer Academic/Plenum Publ.; pp. 221-227.
- J.W.McFarland, O.A.Raevsky, W.Wilkerson, Hydrogen Bond Acceptor and Donor Factors: New QSAR Descriptors, ibid. , pp. 280-281.
- V.A.Gerasimenko, S.V.Trepalin, O.A.Raevsky, MOLDIVS - A New Program for Molecular Similarity and Diversity Calculations, ibid., pp. 423-424.
- O.A.Raevsky, Trepalina, E.P, Trepalin, V.P., SLIPPER - A New Program for Water Solubility, Lipophilicity and Permeability Prediction, , ibid. pp. 489-490.
- O.A.Raevsky, Molecular structure descriptors on the computer-aided design of biologically active compounds, Russ. Chem. Rev., 1999, 68, pp. 505-524.
- A.Tsantili-Kakoulidou, A.Varvarsou, T.Statra-Papastaikoudi and O.Raevsky, A comprehensive investigation of the partitioing and hydrogen bonding behavior of Indole containing derivatives of 1,3,4-thiadiazole and 1,2,4-thiazole by means of experimental and calculative approaches, Quant. Struct.- Act. Relat., 1999, 18, pp. 482-489.
- H.Waterbemd, G.Camenisch, G.Folkers, J.Chretien and O.Raevsky, Estimation of Blood-Brain Barrier Crossing of Drugs Using Molecular Size and Shape, and H-bonding Desxcriptors, J. Drug Targeting, 1998, 6, pp. 151-165.
- O.A.Raevsky, K.-J.Schaper, Quantitative estimation of hydrogen bond contribution to permeability and absorption processes of some chemicals and drugs, Europ.J.Med.Chem., 1998, 33, pp.799-809.
- O.A.Raevsky, Hydrogen Bond Strength Estimation by means of HYBOT, in "Computer-Assisted Lead Finding and Optimization", eds.H.Waterbeemd, B.Testa, G.Folkers, 1997, Basel: Verlag, pp. 367-378.
- O.A.Raevsky, Hydrogen Bond Description in Framework of Multiplicative Approach, J.Phys.Org.Chem., 1997, 10, 369-376.
- H.Waterbeemd, G.Gamenisch, G.Folkers, O.A.Raevsky, Estimation of Caco-2 Cell Permeability using Calculated Molecular Descriptors , Quant.Struct.- Act.Relat, 1996,15, pp.480-490.
- D.B.Kireev, J.K.Chretien, O.A.Raevsky, Molecular Modelling and QSAR Studies of Anti-HIV of 1,2--heteroarylquinoline-4-amines, Eur.J.Med.Chem., 1995,30, pp.395-402.
- O.A.Raevsky, K.-J.Schaper, J.K.Seydel, H-Bond Contribution to Octanol-Water Partition Coefficient of Polar Compounds, Ouant.Struct.-Act.Relat., 1995, 14, pp.433-436.
- O.A.Raevsky.Ju.Grigor'ev, D.Kireev, N.S.Zefirov, Complete Thermodynamic Description of H-Bonding in the Framework of Multiplicative Approach, Quant.Struct.-Act.Relat., 1992, v.11, 49-64.
- O.A.Raevsky, V.Ju.Grigor'ev, D.Kireev, N.S.Zefirov, Correlation Analysis and H-bond ability in framework of QSAR, J.Chim.Phys, 1992, 89, pp.1747-1753.