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Discrete Mathematics Applied to QSAR and Beyond

(Autor)

Buch | Hardcover
350 Seiten
2024
Crc Press Inc (Verlag)
978-1-4398-0662-3 (ISBN)
149,95 inkl. MwSt
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. This title outlines molecular descriptors that considers aromaticity of benzenoid and non-benzenoid compounds.
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.

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

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.

Erscheint lt. Verlag 30.12.2024
Reihe/Serie QSAR in Environmental and Health Sciences
Zusatzinfo 50 Illustrations, black and white
Verlagsort Bosa Roca
Sprache englisch
Maße 156 x 234 mm
Themenwelt Mathematik / Informatik Mathematik Graphentheorie
ISBN-10 1-4398-0662-4 / 1439806624
ISBN-13 978-1-4398-0662-3 / 9781439806623
Zustand Neuware
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