Molecular Quantum Similarity in QSAR and Drug Design
By: by Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
Contributors: Robert, David; Amat, Lluís; Gironés, Xavier; Besalú, Emili
Series: Lecture Notes in Chemistry, 0342-4901 -- 73; Lecture notes in chemistry -- 73.
Publisher: Springer Berlin Heidelberg; Imprint: Springer
Published: 2000
Place of publication: Berlin, Heidelberg
Language: eng
Format: [electronic resource] /
Number of pages: 123
ISBN-13: 9783642572739
Description: The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.
Table of contents: title: Introduction; title: Quantum objects, density functions and quantum similarity measures; title: Application of Quantum Similarity to QSAR; title: Full molecular quantum similarity matrices as QSAR descriptors; title: Quantum self-similarity measures as QSAR descriptors; title: Electron-electron repulsion energy as a QSAR descriptor; title: Quantum similarity extensions to non-molecular systems: Nuclear Quantum Similarity.