Molecular Modeling and Prediction of Bioactivity PDF
Preview Molecular Modeling and Prediction of Bioactivity
Molecular Modeling and Prediction of Bioactivity Edited by Klaus Gundertofte H. Lundbeck AIS Valby, Denmark and Flemming Steen Jf,?)rgensen Royal Danish School of Pharmacy Copenhagen, Denmark SPRINGER SCIENCE+BUSINESS MEDIA, LLC Library of Congress Cataloging-in-Publication Data Molecular modeling and prediction ofbioaetivity / edited by Klaus Gundertofte and Flemming Steen J0rgensen. p.em. "Proceedings ofthe 12th European Symposium on Quantitative Structure-Activity Relationships ... held August 23-28,1998, in Copenhagen, Denmark"--CIP copyright p. Includes bibiiographical referenees and index. ISBN 978-1-4613-6857-1 ISBN 978-1-4615-4141-7 (eBook) DOI 10.1007/978-1-4615-4141-7 1. QSAR (Biochemistry)--Congresses. 2. Drugs--Desigu--Congresses. 3. Biomolecules--Computer simulation--Congresses. 1. Gundertofte, Klaus. II. Jerrgensen, Flennning S. m. European Symposium on Quantitative Structure-Activity Relationships (12th: 1998: Copenhagen, Demnark) RM301.42 .M64 1999 6IS'.19--dc21 99-044859 Proceedings of the 12th European Symposium on Quantitative Structure-Activity Relationships: Molecular Modeling and Prediction of Bioactivity, held August 23-28,1998, in Copenhagen, Denmatk ISBN 978-1-4613-6857-1 © 2000 Springer Science+Business Media New York Originally published by Kluwer Academic/Plenum Publishers in 2000 http://www.wkap.nl ro 9 8 7 6 5 432 A C.I.P. record for this book is available from the Library of Congress Ali rights reserved No part of this book may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mechanical, photocopying, microfilming, recording, or otherwise, without written permission from the Publisher Design and Activity Estimation of a New Class of Analgesics ............................................. 195 Slavomir Filipek and Danuta Pawlak Unified Pharmacophoric Model for Cannabinoids and Aminoalkylindoles .......................... 201 Joong-Youn Shim, Elizabeth R. Coli antes, William J. Welsh, and Allyn C. Howlett Chemometric Detection of Binding Sites of7TM Receptors ................................................ 207 Monica Clementi, Sara Clementi, Sergio Clementi, Gabriele Cruciani, Manuel Pastor, and Jonas E. Nilsson Section VII: New Methods in Drug Discovery SpecMat: Spectra as Molecular Descriptors for the Prediction of Biological Activity ......... 215 R. Bursi and V.J. van Geerestein Hydrogen Bond Contributions to Properties and Activities of Chemicals and Drugs .......... 221 Oleg A. Raevsky, Klaus J. Schaper, Han van de Waterbeemd, and James W. McFarland Section VIII: Modeling of Membrane Penetration Predicting Peptide Absorption ............................................................................................... 231 Lene H. Kramp, Anders Berglund, Maria Sandberg, Inge Th~ger Christensen, Lars Hovgaard, and Sven Frokjaer Physicochemical High Throughput Screening (pC-HTS): Determination of Membrane Permeability, Partitioning and Solubility .................................................................. 237 Manfred Kansy, Krystyna Kratzat, Isabelle Parrilla, Frank Senner, and Bjorn Wagner Understanding and Estimating MembranelWater Partition Coefficients: Approaches to Derive Quantitative Structure Property Relationships ............................................... 245 Wouter H. J. Vaes, Efiaut Urrestarazu Ramos, Henk J. M. Verhaar, Christopher J. Cramer, and Joop L. M. Hermens Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure ..................................................................................................................... 249 M. D. Wessel, P. C. Jurs, J. W. Tolan, and S. M. Muskal Section IX: Poster Presentations Poster Session I: New Developments and Applications of Multivariate QSAR Free-Wilson-Type QSAR Analyses Using Linear and Nonlinear Regression Techniques ... 261 Klaus-Jiirgen Schaper QSAR Studies of Picrodendrins and Related Terpenoids-Structural Differences between Antagonist Binding Sites on GABA Receptors of Insects and Mammals .. 263 Miki Akamatsu, Yoshihisa Ozoe, Taizo Higata, Izumi Ikeda, Kazuo Mochida, Kazuo Koike, Taichi Ohmoto, Tamotsu Nikaido, and Tamio Ueno Molecular Lipophilicity Descriptors: A Multivariate Analysis ............................................. 265 Raimund Mannhold and Gabriele Cruciani ix World Wide Web-Based Calculation of Substituent Parameters for QSAR Studies ............ 267 PeterErtl COMBINE and Free-Wilson QSAR Analysis of Nuclear Receptor-DNA Binding ............. 269 Sanja Tomic, Lennart Nilsson, and Rebecca C. Wade QSAR Model Validation ....................................................................................................... 271 Erik Johansson, Lennart Eriksson, Maria Sandberg, and Svante Wold QSPR Prediction of Henry's Law Constant: Improved Correlation with New Parameters .. 273 John C. Dearden, Shazia A. Ahmed, Mark T. D. Cronin, and Janeth A. Sharra QSAR of a Series of Camitine Acetyl Transferase (CAT) Substrates .................................. 275 G. Gallo, M. Mabilia, M. Santaniello, M. O. Tinti, and P. Chiodi "Classical" and Quantum Mechanical Descriptors for Phenolic Inhibition of Bacterial Growth ....................................................................................................................... 277 S. Shapiro and D. Turner Hydrogen Bond Acceptor and Donor Factors, C. and Cd: New QSAR Descriptors .............. 280 James W. McFarland, Oleg A. Raevsky, and Wendell W. Wilkerson Development and Validation of a Novel Variable Selection Technique with Application to QSAR Studies ........................................................................................................ 282 Chris L. Waller and Mary P. Bradley QSAR Studies of Environmental Estrogens .......................................................................... 284 M. G. B. Drew, N. R. Price, and H. J. Wood Quantitative Structure-Activity Relationship of Antimutagenic Benzalacetones and Related Compounds ................................................................................................... 286 Chisako Yamagarni, Noriko Motohashi, and Miki Akamatsu Multivariate Regression Excels Neural Networks, Genetic Algorithm and Partial Least-Squares in QSAR Modeling ............................................................................ 288 Bono Lucie and Nenad Trinajstie Structure-Activity Relationships of Nitrofuran Derivatives with Antibacterial Activity ...... 290 Jose Ricardo Pires, Astrea Giesbrecht, Suely L.Gomes, and Antonia T. do-Amaral QSAR Approach for the Selection of Congeneric Compounds with Similar Toxicological Modes of Action ....................................................................................................... 292 Paola Gramatica, Federica Consolaro, Marco Vighi, Roberto Todeschini, Antonio Finizio, and Michael Faust Strategies for Selection of Test Compounds in Structure-Affinity Modelling of Active Carbon Adsorption Performance: A Multivariate Approach ..................................... 293 L.-G. HammarstrOm, 1. Fiingmark, P. G. J6nsson, P. R. Norman, A. L. Ness, S. L. McFarlane, and N. M. Osmond Design and QSAR of Dihydropyrazolo[4,3-cJQuinolinones as PDE4 Inhibitors ................. 295 M. L6pez, V. Segarra, M. 1. Crespo, J. Gracia, T. Domenech, J. Beleta, H. Ryder, and J. M. Palacios QSAR Based on Biological Microcalorimetry: On the Study of the Interaction between Hydrazides and Escherichia coli and Saccharomyces cerevisiae .............................. 297 Maria Luiza Cruzera Montanari, Anthony Beezer, and Carlos Alberto Montanari Cinnoline Analogs of Quinolones: Structural Consequences of the N Atom Introduction in the Position 2 ......................................................................................................... 299 Marek L. Gl6wka, Dariusz Martynowski, Andrzej Olczak, and Alina Staszewska x 3D Qllantitative Structure-Activity Relationship (CoMPA ) Study of Heterocyclic Arylpiperazine Derivatives with 5-HT'A Activity ...................................................... 338 I1dik6 Magd6, Istvan Laszlovszky, Tibor Acs, and Gyorgy Domiiny Molecular Similarity Analysis and 3D-QSAR of Neonicotinoid Insecticides ...............· . ...... 340 Masayuki Sukekawa and Akira Nakayama 3D-SAR Studies on a Series of Sulfonate Dyes as Protection Agents against j3-amyloid Induced in Vitro Neurotoxicity ................................................................................. .342. M. G. Cima, G. Gallo, M. Mabilia, M. O. Tinti, M. Castorina, C. Pisano, and E. Tassoni A New Molecular Structure Representation: Spectral Weighted Molecular (SWM) Signals and Spectral Weighted Invariant Molecular (SWIM) Descriptors ............... .344 Roberto Todeschini, Viviana Consonni, David Galvagni, and Paola Gramatica 3D QSAR ofPmlyl4-Hydroxylase Inhibitors ..................................................................... .345 K.-H. Baringhaus, V. Guenzler-Pukall, G. Schubert, and K. Weidmann Aromatase Inhibitors: Comparison between a CoMPA Model and the Enzyme Active Site ............................................................................................................................ .347 Andrea Cavalli, Maurizio Recanatini, Giovanni Greco, and Ettore NoveIlino Imidazoline Receptor Ligands-Molecular Modeling and 3D-QSAR CoMFA .................. .349 C. Marot, N. Baurin, J. Y. Merour, G. Guillaumet, P. Renard, and L. Morin-Allory Poster Session III: Prediction of Ligand-Protein Binding Reversible Inhibition of MAO-A and B by Diazoheterocyclic Compounds: Development of QSARlCoMFA Models ........................................................................................ .353 Cosimo D. Altomare, Antonio Carrieri, Saverio Cellamare, Luciana Summo, Angelo Carotti, Pierre-Alain Carrupt, and Bernard Testa Modelling of the 5-Hf Receptor and Its Ligand Complexes .............................................. 355 2A Estrella Lozoya, Maria Isabel Loza, and Ferran Sanz Towards the Understanding of Species Selectivity and Resistance of Antimalarial DHFR Inhibitors ......................................................................................... : .......................... 357 Thomas Lemcke, Inge Th!llger Christensen, and Flemming Steen J!Ilrgensen Modeling of Suramin-TNFa Interactions ............................................................................. .359 Carola Marani Toro, Massimo Mabilia, Francesca Mancini, Marilena Giannangeli, and Claudio Milanese De Novo Design of Inhibitors of Protein Tyrosine Kinase pp60c-"" ...................................... .361 T. Langer, M. A. Konig, G. Schischkow, and S. Guccione Elucidation of Active Conformations of Drugs Using Conformer Sampling by Molecular Dynamics Calculations and Molecular Overlay ........................................................ 363 Shuichi Hirono and Kazuhiko Iwase Differences in Agonist Binding Pattern for the GABA and the AMPA Receptors A Illustrated by High-Level ab Initio Calculations ...................................................... .365 Lena Tagmose, Lene Merete Hansen, Per-Ola Norrby, and Tommy Liljefors Stabilization of the Ammonium-Carboxylate lon-Pair by an Aromatic Ring ...................... .367 Tommy Liljefors and Per-Ola Norrby xii
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