Discrete Mathematics Applied to QSAR and Beyond

1. Auflage 2021
ISBN: 978-1-4398-0662-3
Verlag: Taylor & Francis Inc

Buch, Englisch, 350 Seiten, Format (B × H): 156 mm x 234 mm

Reihe: QSAR in Environmental and Health Sciences

Theoretical chemistry has been dominated by quantum chemistry to such an extent that the potential of discrete mathematics has focused on combinatorial and topological properties of discrete objects. This book summarizes results related to chemical structures that go beyond molecular stability and energetics, addressing such topics as molecular similarity, QSAR, QSPR characterization of DNA and proteins, as well as DNA and protein alignment. Broad in scope, including bioinformatics topics and proteomics maps, it presents an outline of molecular descriptors that considers aromaticity of benzenoid and non-benzenoid compounds, properties of conjugated polymers, and stabilities of fullerenes.

Autoren/Hrsg.

Randic, Milan

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Chemie Physikalische Chemie Thermochemie, Chemische Thermodynamik
• Mathematik | Informatik Mathematik Mathematik Allgemein Diskrete Mathematik, Kombinatorik

Inhaltsverzeichnis

Introduction. Molecules: World of Diversity. Structure - Property Relationship. Molecular Descriptors. Discrete Mathematics in Chemistry. Chemical Enumerations. Library of Molecular Descriptors. Multivariate Regression Equation. Variable Molecular Descriptors. Molecular Similarity. SAR and QSAR. Pharmacophore. Novel Uses of Molecular Descriptors. Bioinformatics. DNA. RNA. Proteins. Alignment. Proteome.

Über Autor(innen)

Milan Randic is a Professor Emeritus at the Department of Mathematics and Computer Science, Drake University, in Des Moines, Iowa.