QSAR and Drug Design: New Developments and Applications


  • H. Timmerman

Edited By

  • T. Fujita, Department of Agricultural Chemistry, Kyoto University, Kyoto, and EMIL PROJECT, Fujitsu Kansai Systems Laboratory, Osaka, Japan

Based on topics presented at the Annual Japanese (Quantitative) Structure-Activity Relationship Symposium and the Biennial China-Japan Drug Design and Development conference, the topics in this volume cover almost every procedure and subdiscipline in the SAR discipline.

They are categorized in three sections. Section one includes topics illustrating newer methodologies relating to ligand-receptor, molecular graphics and receptor modelling as well as the three-dimensional (Q)SAR examples with the active analogue approach and the comparative molecular field analysis. In section 2 the hydrophobicity parameters, log P (1-octanol/water) for compound series of medicinal-chemical interest are analysed physico-organic chemically. Section 3 contains the examples based on the traditional Hansch QSAR approach.

A variety of methodologies and procedures are presented in this single volume, along with their methodological philosophies.

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Book information

  • Published: November 1995
  • Imprint: ELSEVIER
  • ISBN: 978-0-444-88615-6

Table of Contents

SECTION I: Three-Dimensional Structure-Based Drug Design, Molecular Modelling and Three-Dimensional QSAR. 1. Rational Approaches to computer Drug Design Based on Drug-Receptor Interactions (A. Itai, N. Tomioka and Y. Kato). 2. Drug Design Based on Receptor Modeling Using a System "BIOCES(E)"(K. Akahane and H. Umeyama). 3. Mechanisms of the Selective Inhibition of Thrombin, Factor Xa, Plasmin and Trypsin (T. Masuzaki, H. Umeyama and R. Kikumoto). 4. Three-Dimensional Structure-Activity Relationships and Receptor Mapping of Quinolone Antibacterials (H. Koga and M. Ohta). 5. Classical and Three-Dimensional Quantitative Structure-Activity Analyses of Steroid Hormones: Structure-Receptor Binding Patterns of Anti-hormonal Drug Candidates (M. Yamakawa, K. Ezumi, K. Takeda, T. Suzuki, I. Horibe, G. Kato and T. Fujita). SECTION II: Quantitative Structure-Parameter Analyses and Database-Oriented and Newer Statistical (Q)SAR Procedures and Drug Design. 6. Analysis and Prediction of 1-Octanol/Water Partition Coefficients of Substituted Diazines with Substituent and Structural Parameters (C. Yamagami, N. Takao and T. Fujita). 7. Hydrophobicities of Di-to Pentapeptides Having Unionizable Side Chains and Correlation with Substituent and Structural Parameters (M. Akamatsu and T. Fujita). 8. Analysis of Amino Acid Sequence-Function Relationships in Proteins (T. Nishioka and J. Oda). 9. Background and Features of EMIL, A System for Database-Aided Bioanalogous Structural Transformation of Bioactive Compounds (T. Fujita, M. Adachi, M. Akamatsu, M. Asao, H. Fukami, Y. Inoue, I. Iwataki, M. Kido, H. Koga, T. Kobayashi, I. Kumita, K. Makino, K. Oda, A. Ogino, M. Ohta, F. Sakamoto, T. Sekiya, R. Shimizu, C. Takayama, Y. Tada, I. Ueda, Y. Umeda, M. Yamakawa, Y. Yamaura, H. Yoshioka, M. Yoshida, M. Yoshimoto and K. Wakabayashi. 10. Fuzzy Adaptive Least Squares and its Use in Quantitative Structure-Activity Relationships (I. Moriguchi and S. Hirono). SECTION III: Traditional QSAR and Drug Design. 11. Structure-Activity Relationships in Medicinal Chemistry: Development of Drug Candidates from LeadCompounds (Z.r. Guo). 12. Chemical Modification and Structure-Activity Relationship Studies of Piperine and its Analogs: An Example of Drug Development from Folk Medicine (R.-I Li and S.-y. Wang). Structural Requirements of Leukotriene Antagonists (H. Terada, S. Goto, H. Hori and Z. Taira). 14. Quantitative Structure-Activity Relationshps of a New Class of Ca2+–Antagonistic and &agr; –Blocking Phenoxyalkylamine Derivatives (K. Mitani). 15. Applications of Quantitative Structure-Activity Relationships to Drug Design of Piperazine Derivatives (H. Ohtaka). 16. Quantitative Structure-Activity Studies of Neurotoxic Acrylamide Analogs (K. Hashimoto, H. Tanii, A. Harada and T. Fujita). Subject Index.