Mathematical Descriptors of Molecules and Biomolecules : Applications in Chemistry, Drug Design, Chemical Toxicology, and Computational Biology

Subhash C. Basak

ISBN 10: 3031678435 / ISBN 13: 9783031678431

Edité par Springer, 2025

A propos de cet article

Druck auf Anfrage Neuware - Printed after ordering - 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.

N° de réf. du vendeur 9783031678431

Détails bibliographiques

• Titre: Mathematical Descriptors of Molecules and Biomolecules : Applications in Chemistry, Drug Design, Chemical Toxicology, and Computational Biology
• Éditeur: Springer
• Date de parution: 2025
• Langue: anglais
• ISBN à 10 chiffres: 3031678435
• ISBN à 13 chiffres: 9783031678431
• Reliure: Taschenbuch
• État de l'article: Neu
• Dimensions: 240 L x 168 H x 11 P (en millimètres) 240 millimètres de largeur par 168 millimètres de hauteur par 11 millimètres de profondeur
• Poids: 313 grammes

A propos de ce titre

Synopsis

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.