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 review their respective fields and present their latest research findings, with case studies used throughout to analyze and present key information.

1. CHEMOINFORMATICS AND BIOINFORMATICS BY DISCRETE MATHEMATICS AND NUMBERS: An adventure from small data to the realm of emerging big data
2. Robustness Concerns in High-dimensional Data Analysis and Potential Solutions
3. The Social Face of Big Data: Privacy, Transparency, Bias and Fairness in Algorithms
4. Integrating data into a complex Adverse Outcome Pathway
5. Big data and deep learning: extracting and revising chemical knowledge from data
6. Retrosynthetic space persuades by big data descriptors, by Claudiu N Lungu
7. Approaching history of chemistry through big data on chemical reactions and compounds
8. Combinatorial Techniques for Large Data Sets: Hypercubes and Halocarbons
9. Development of QSAR/QSPR/QSTR models based on Electrophilicity index: A Conceptual DFT based descriptor
10. Pharmacophore based virtual screening of large compound databases can aid "big data" problems in drug discovery
11. A New Robust Classifier to Detect Hot-Spots and Null-Spots in Protein-Protein Interface: Validation of Binding Pocket and Identification of Inhibitors in in-vitro and in-vivo Models
12. Mining Big Data in Drug Discovery – Triaging and Decision Trees
13. Use of proteomics data and proteomics based biodescriptors in the estimation of bioactivity/ toxicity of chemicals and nanosubstances
14. Mapping Interaction between Big spaces; active space from Protein structure and available chemical space
15. Artificial Intelligence, Big Data and Machine Learning approaches in Genome-wide SNP based prediction for Precision Medicine & Drug Discovery
16. Applications of alignment-free sequence descriptors (AFSDs) in the characterization of sequences in the age of big data: A case study with Zika virus, SARS, MERS, and COVID-19
17. Scalable QSAR Systems for Predictive Toxicology
18. From big data to complex network: a navigation through the maze of drug-target interaction
19. Dissecting big RNA-Seq cancer data using machine learning to find disease-associated genes and the causal mechanism