Chemoinformatics and bioinformatics by discrete mathematics and numbers: an adventure from small data to the realm of emerging big data
Big Data Analytics in Chemoinformatics and Bioinformatics: with Applications to Computer-Aided Drug Design, Cancer Biology, Emerging Pathogens and Computational Toxicology
; : 3-35, 2022.
Article
in English
| Scopus | ID: covidwho-2251389
ABSTRACT
Currently, we are witnessing the emergence of big data in various fields including the biomedical and natural sciences. The size of chemoinformatics and bioinformatics databases is increasing every day. This gives us both challenges and opportunities. This chapter discusses the mathematical methods used in these fields both for the generation and analysis of such data. It is emphasized that proper use of robust statistical and machine learning methods in the analysis of the available big data may facilitate both hypothesis-driven and discovery-oriented research. © 2023 Elsevier Inc. All rights reserved.
big data analytics, biodescriptor, bioinformatics, chemodescriptor, chemoinformatics, colligative property, complementary information content (CIC), congeneric sets, connect the connectors, connect the dots, constitutive property, curse of dimensionality, decision support system, differential QSAR (DiffQSAR), electrotopological state index; three-dimensional (3D) or geometrical descriptors, graph theory, Hansch analysis, hierarchical QSAR (HiQSAR), information content (IC), lead compound, Linear free energy relationship (LFER), malonic acid, Middle East respiratory syndrome (MERS) virus, model object, molecular structure, Naive q2, peptide vaccine design, principal component analysis (PCA), quantitative structure–activity relationship (QSAR), quantum chemical descriptors, rank deficient, severe acute respiratory syndrome (SARS) virus, severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2 or COVID-19), structural information content (SIC), structurally diverse sets, succinic dehydrogenase, theoretical model, topological indices (TIs), true q2, two-deep cross-validation, Wiener index, xonnectivity index
Full text:
Available
Collection:
Databases of international organizations
Database:
Scopus
Language:
English
Journal:
Big Data Analytics in Chemoinformatics and Bioinformatics: with Applications to Computer-Aided Drug Design, Cancer Biology, Emerging Pathogens and Computational Toxicology
Year:
2022
Document Type:
Article
Similar
MEDLINE
...
LILACS
LIS