Prediction of physio-chemical properties of the novel drug molecules and materials.
Quantitave structure activity relationship models used to lead design with improved activity and toxicity properties based on its geometry and chemical properties.
Pharmacokinetic properties of lead molecule such as absorption, distribution, metabolism and excretion can be predicted using Chemoinformatics tools.
Evaluation of the organic reaction mechanism remains as major challenge for organic chemists. Chemoinformatics tools with the help of quantum chemistry and artificial intelligence techniques made easier to predict mechanism of unknown organic reactions.
Chemoinformatics tools effectively used to design Novel materials focus on the development of lower-cost, higher-performance for use in various industrial applications.
Application of insilico techniques to design novel molecules to increase the efficiency and life time of petrochemicals.