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Advances in Mathematical Chemistry and Applications: Volume 2
Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 2 explores deeper the topics introduced in Volume 1, with numerous additional topics such as topological approaches for classify...
Mathematical Descriptors of Molecules and Biomolecules
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...
Advances in Mathematical Chemistry and Applications: Volume 1
Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets...
Big Data Analytics in Chemoinformatics and Bioinformatics
Big Data Analytics in Chemoinformatics and Bioinformatics: With Applications to Computer-Aided Drug Design, Cancer Biology, Emerging Pathogens and Computational Toxicology provides an up-to-date presentation of big data analytics methods and their applications in diverse fields. The proper management of big data for decision-making in scientific and social issues is of paramount importance. This book gives researchers the tools they need to solve big data problems in these fields. It begins with a section on general topics that all readers will find useful and continues with specific sections covering a range of interdisciplinary applications. Here, an international team of leading experts r...
Advances in Mathematical Chemistry
"Advances in Mathematical Chemistry and Applications, Volume 1" highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical chemistry. This Volume is written by internationally renowned experts in the field. It comprises of a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology and ecological health. The contents of this book include chapters on mathematical structural descriptors of molecules and biomolecules, topological representation of molecular structure, connectivity matrices, use of weighted 2D Fingerprints in similarity-based virtual screening and much more. This ebook is a valuable resource for MSc and PhD students, academic personnel and researchers seeking updated and critically important information on the fundamental concepts of mathematical chemistry and their applications.
Advances in Molecular Similarity
This volume highlights some of the advances in molecular similarity. Molecular similarity research is a dynamic field where the rapid transfer of ideas and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to efficient algorithms and computer programs used in industrially important applications is especially evident. These applications often serve as motivating factors toward new advances in the fundamental and theoretical fields, and the combination of intellectual challenge and practical utility provides mutual advantages to theoreticians and experimentalists. The aim of this volume is to present an overview of the current methodologies of molecular similarity studies, and to point out new challenges, unsolved problems, and areas where important new advances can be expected.
Synthetic Biology
The book uses an integrated approach to predict the behavior of various biological interactions. It further discusses how synthetic biology gathers the information about various systems, in order to either devise an entirely new system, or, to modulate existing systems. The book also tackles the concept of modularity, where biological systems are visualized in terms of their parts. The chapters discuss how the principles of engineering are being used in biomedical sciences, to design biological circuits that can harbor multiple inputs and generate multiple outputs; to create genetic networks and control gene activity, in order to generate a desired response. The book aims to help the readers develop an array of biological parts, and to use these parts to develop synthetic circuits that can be assembled like electronic circuits. The ultimate aim of the book will be to serve as an amalgamation of key ideas of how judiciously synthetic biology could be exploited in therapeutic device and delivery mechanism.
Chemical Reactivity Theory
In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe
