CHEMOINFORMATICS: UNDERSTANDING BIOMOLECULES

Chemoinformatics is an application of computational molecular science to solve chemical problem by manipulating chemical structural information of compounds. It is a distinct discipline which combines Physics, Chemistry, Biology, Biochemistry, mathematics, Statistics and Information technology. The goal of chemoinformatics is to gather information by analyzing, stimulating and modelling of chemical structure either in 2D or 3D form.

Chemoinformatics includes mainly small chemical compounds where as Bioinformatics deals with genes, protein and larger chemical compounds. Chemoinformatics and Bioinformatics are correlate each other for bio-molecular process, e.g. structure and function of protein and binding of ligands to its binding sites. The aspect of drug discovery uses chemoinformatics technique to design new drug or improve effect of available drug through computational model like Quantitative Structure Activity Relationship (QSAR) and pharmacophore which will relate the biological activity to chemical structure and one can predict 3D structure of protein-ligand complex with the help of molecular docking. Chemoinformatics can be manifested in various work like storing data generated through experiments or from molecular simulation of chemical  structures from chemical database; storing data generated through experiments or from molecular simulation of chemical  structures from chemical database; prediction of physical, chemical and biological properties of chemical compounds; drug discovery; docking interaction between ligand and protein

Chemonformatics is an emerging field which is used for better understanding of biomolecules.

Three major aspects of chemoinformatics are implementing chemical databases, handling chemical databases, searching chemical databases, etc..

The primary purpose of chemoinformatics are computer aided drug design, chemical structure information and chemmetrics. There are many tools available for representation of chemical structure like chemaxon-Marvin, ChemDraw, ChemWnidow, ChemSketch, ChemReader, LogChem, ChemMine, PubChem, Open babel and amber tools. One of the easiest tool is ChemAxon’s marvin.

ChemAxon-Marvin- It is a tool which helps user to draw fast and accurate structure of chemical compounds. It has built-in structure and valence checkers, and has property calculator to calculate live instant results.

ChemSketch- It is a freeware package to draw structure of chemical compounds like organic, organometallics and polymers. It also calculates molecular properties ( molecular weight, density, molar refractivity etc) , it includes 2D and 3D structure cleaning and viewing, functionality for naming structures and prediction of logp.

QSAR- It is a technique used to predict the activities/properties of given chemical compounds as a function of molecular substituent. In QSAR technique, there are some molecular parameter which used to account for electronic properties, hydrophobicity, steric effects and topology. The concept of QSAR has been used for drug discovery.

References:-

• B Firdaus Begam and Dr J Satheesh. 2012. Elsevier. A study on Chemoinformatics and its application on modern drug discovery.
• SO Jonsdiottir, FS Jorgensen, Soren Brunak. 2005. Bioinformatics. Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates.
• Chanin Nantasenamat, Chartchalerm Isarankura-Na-Ayudhya, Thanakorn Naenna, Virapong Prachayasittikul. 2009. Excli. A practical overview of Quantitative Structure Activity Relationship.