Mathematical Descriptors of Molecules and Biomolecules (eBook)

Applications in Chemistry, Drug Design, Chemical Toxicology, and Computational Biology

Subhash C. Basak (Herausgeber)

eBook Download: PDF

2024 | 2025
IX, 168 Seiten
Springer International Publishing (Verlag)
978-3-031-67841-7 (ISBN)

Infos

This book provides an up-to-date overview of data driven and evidence-based empirical approaches in the efficient application of chemodescriptors and biodescriptors. Currently there is a steady increase in the use of data analytics and model-based decision support systems in basic and applied research in chemoinformatics, bioinformatics, pharmaceutical drug design, predictive toxicology, and computational biology.  Since there are a plethora of modeling methods and a large number of chemodescriptors and biodescriptors available today, robust statistical and machine learning methods are applied throughout. In addition, the development of statistically robust predictive models in rank deficient cases using chemodescrip tors and biodescriptors is discussed. Readers are provided with an up-to-date overview of the theoretical background, calculation methods, and proper use of chemodescriptors and biodescriptors in model building, with special emphasis on computer-assisted organic synthesis, new drug discovery, hazard assessment of chemicals, and computational biology of emerging global pathogens. The book also discusses the applications of alignment-free sequence descriptors (AFSDs) in vaccine design and the characterization of emerging global pathogens such as the Zika virus and  SARS-CoV-2. The utility of molecular fragment-based descriptors in building useful quantitative structure-activity relationship (Q)SAR) models is detailed as is the use of mathematical structural descriptors in chemical synthesis planning.

Produkt-Details

• Erscheint lt. Verlag: 2.9.2024
• Reihe/Serie: Synthesis Lectures on Mathematics & Statistics
• Zusatzinfo: IX, 168 p. 83 illus., 61 illus. in color.
• Sprache: englisch
• Themenwelt: Mathematik / Informatik ► Mathematik
• Themenwelt: Naturwissenschaften ► Chemie
• Schlagworte: Chirality Descriptors • Computed Biodescriptors • Density Functional Theory Descriptors • Differential QSAR • Emerging Global Pathogens • Graph Invariant • Mathematical Chemodescriptors • Molecular Electrostatic Potential (MEP) • Molecular Similarity • Nanotoxicoproteomics • New Drug Discovery • Pharmacophore • Predictive toxicology • Protein Structure Characterization • Retrosynthesis • Shannon’s entropy • Tailored Similarity
• ISBN-10: 3-031-67841-9 / 3031678419
• ISBN-13: 978-3-031-67841-7 / 9783031678417