Research Catalog

Title

Molecular similarity and reactivity : from quantum chemical to phenomenological approaches / edited by Ramon Carbó.

Publication

Dordrecht ; Boston : Kluwer Academic Publishers, ©1995.

Items in the Library & Off-site

Details

Additional Authors

Carbó-Dorca, Ramon.

Description

vii, 321 pages : illustrations; 25 cm.

Series Statement

Understanding chemical reactivity ; v. 14

Uniform Title

Understanding chemical reactivity ; v. 14.

Subject

• Molecular structure
• Similarity (Physics)
• Reactivity (Chemistry)
• Molecular Structure
• molecular structure
• Molekülstruktur
• Quantenchemie
• Reaktionskinetik
• Ähnlichkeitstheorie
• Structure moléculaire
• Similitude (physique)
• Réactivité (chimie)

Bibliography (note)

• Includes bibliographical references and index.

Contents

Sect. A Quantum Chemical Foundation -- Theoretical Foundation of Quantum Molecular Similarity / Emili Besalu / Ramon Carbo -- Molecular Similarity and Momentum Space / David L. Cooper / Neil L. Allan -- Molecular Similarity Measures for Assessing Reactivity / Paul G. Mezey -- Electron Density Approximations for the Rapid Evaluation of Quantum Molecular Similarity Measures / R. Carbo / M. Duran / M. Sola / E. Besalu / J. Mestres -- Sect. B Computational Methods -- General Suggestions and Applications of Quantum Molecular Similarity Measures from ab initio Fitted Electron Densities / R. Carbo / M. Sola / M. Duran / J. Mestres -- Quantitative Measurement of Molecular Similarity Using Shape Descriptors / Robert P. Bywater -- PROTEP: A Program for Graph-Theoretical Similarity Searching of the 3-D Structures in the Protein Data Bank / E. C. Ujah / D. W. Rice / P. Willett / P. J. Artymiuk / H. M. Grindley / A. B. MacKenzie -- 3D Molecular Similarity Modelling in Computational Drug Design / Douglas C. Rohrer -- Application of Adaptive Mixture of Local Neural Networks in Chemistry. Prediction and Classification of Resonance and Inductive Effects of Substituents / V. Kvasnicka -- Sect. C Phenomenological Approaches -- Proven Performer in the Similarity Stakes / Dennis H. Rouvray -- Graph Theoretical Approach to Structural Changes in Chemistry / J.-E. Dubois / G. Sicouri -- Detection of the Largest Patterns Common to a Set of Molecules, Using 2D Graphs and 3D Skeletons / A. Peter Johnson / Denis M. Bayada -- Proposal Toward the Identification of Substructure Electronic Similarity / Guido Sello / Barbara Leoni -- Study of the Root Mean Square Deviations of Bond Lengths, Bond Angles and Torsional Angles as a Measure of Molecular Similarities / Yves G. Smeyers / Nadine J. Smeyers -- Molecular Similarity and LFER / Robert Ponec -- Evaluation of Molecular Similarity Using Topological Fragment Spectra / Yoshimasa Takahashi / Yuichi Ishiyama.

ISBN

• 0792333098
• 9780792333098

LCCN

94046540

OCLC

• ocm31662253
• 31662253
• SCSB-2075465

Owning Institutions

Princeton University Library