Section 1

Insights of Chemical Structures by Chemoinformatics Approaches

**3**

ties and behaviour.

preponderant in medicinal chemistry.

**Chapter 1**

Prologue: Deep Insights

Think Forward!

maceutical and food science industries.

**1. Introduction - Multidisciplinary context**

*Amalia Stefaniu*

of Chemical Structures by

Chemoinformatics Tools, Let's

The constant need of chemical scientists to understand complex phenomena and process and to achieve a rational structural design by controlling the synthesis to obtain compounds with improved properties or materials with enhanced quality, together with advances in information technology, has led to development of a new branch of chemistry—chemoinformatics—with strong implications in life sciences such as molecular biology or biochemistry, with major interest in medicine, phar-

Mainly, these interdisciplinary efforts are focused on the medical and pharmaceutical area, aiming to improve the quality and standard of life, and have applications in drug design and development of new therapeutic strategies. Chemoinformatics, as new discipline, covers a broad spectrum of aspects including all applications of information technology to chemistry involving: constructing and archiving big compound libraries (small molecules and proteins) containing structural properties and molecular descriptors, spectra, X-ray crystallography data and so on; information processing; large-scale chemical data mining; computational tools for structure and interactions visualisation, computational models for predicting interactions, to calculate properties and bioactivity, molecular docking and dynamic simulations methodologies, virtual screening, pharmacophore modelling, fragments similarity analysis, estimation of ADME (absorption, distribution, metabolism and excretion) characteristics, toxicity alerting, etc. [1–4]. The integration of chemical information and its transformation involves mathematical models and statistical data analysis.

Due to web servers and open data initiatives, large amount of chemical data from screening libraries are now available [5] and facilitate the drug discovery process. There are numerous chemoinformatics databases which contain various experimental and/or predicted properties of small molecules (ligands), peptides, proteins and data about their interactions (drug-drug interactions, ligand-protein interactions, protein-protein interactions, RNA-ligand interactions), chemical toxicity, bioactivity, adverse drug reactions, drug pathways, toxicogenomics, secondary metabolites, pharmacokinetics, etc. The existing data could help to build new structures and new models and to make new in silico predictions about physico-chemical proper-

To raise awareness of the outstanding importance and impact of chemoinformatics research, exemplified below are some of its applications in life sciences,
