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Advances in Molecular Similarity R. Carbo-Dorca (Institute of Computational Chemistry, University of Girona, Girona, Spain)

Advances in Molecular Similarity By R. Carbo-Dorca (Institute of Computational Chemistry, University of Girona, Girona, Spain)

Summary

This text covers such topics as quantum molecular similarity measures, the similarity of atoms in molecules, and molecular similiarity measures of conformational changes and electron density deformations.

Advances in Molecular Similarity Summary

Advances in Molecular Similarity: Volume 1 by R. Carbo-Dorca (Institute of Computational Chemistry, University of Girona, Girona, Spain)

The aim of this text is to provide reviews and monographs on topics involving molecular similarity, ranging from the fundamental physical properties underlying molecular behaviour to applications in industrially important fields such as pharmaceutical drug design and molecular engineering. The editors hope that this series will encourage new ideas and approaches, help to systematize the rapidly accumulating new chemical information, and make chemistry better understood and better applied.

Table of Contents

Introduction to the series: an editor's forword (E. Padwa). Preface (R. Carbo-Dorca, P.G. Mezey). Quantum Molecular similarity measures: concepts, definitions, and applications to quantitative structure-property relationships (R. Carbo-Dorca et al.). Similarity of atoms in molecules (B.B.Stefanov, J. Cioslowski). Momentum-space similarity: some recent applications (P.T. Measures et al.). Molecular similarity measures of conformational changes and electron density deformations (P.G. Mezey) Electron correlation in allowed and forbidden pericyclic reactions from geminal expansion of pair densities. A similarity approach (R. Ponec). Conformational analysis from the viewpoint of molecular similarity (J.M. Olivia et al.). How similar are HF, MP2 and DFT charge distributions in the Cr (CO)6 complex? (M.Torrent et al.). Quantum molecular similarity measures (QMSM) and atomic shell (ASA) (P. Constans et al.) Automatic search for substructure similarity: canonial versus maximal matching; topological versus spatial matching (G. Sello, M. Termini). Using canonical matching to measure the similarity between molecules: the taxol and the combrestastine A1 case (G. Sello, M. Termini). New antibacterial drugs designed by molecular connectivity (J. Galvez et al.). Index.

Additional information

NPB9780762301317
9780762301317
0762301317
Advances in Molecular Similarity: Volume 1 by R. Carbo-Dorca (Institute of Computational Chemistry, University of Girona, Girona, Spain)
New
Hardback
Elsevier Science & Technology
1996-12-17
286
N/A
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