Cheminformatics

Recent days, the drug design field has extensively used computational tools to accelerate the development of new and improved therapeutics. Researchers have recognized the urgent need to establish relationships between chemical structures and their properties. Quantitative Structure Property Relationships (QSPR) along with Linear Gibbs Free Energy Relationships (LFER) and Quantitative Structure Activity Relationships (QSAR) have been established for a wide variety of chemical molecules.

Cheminformatics analysis tools are gaining in sophistication, and are earning increasing respect as tools crucial for the rapid development of new therapeutics. One factor driving the need for effective chemical data analysis is the tremendous growth of molecular databases as a result of automated combinatorial synthesis techniques and high through put assay systems. Cheminformatics techniques facilitate the analysis and interpretation of the chemical information contained within these sets of complex and high-dimensional molecular data.

IT-proficient scientists and chemists are now able to generate, retrieve and analyse scientific information that is more accurate and useful by making use of specialised software for analysis of their vast data. It is difficult to imagine a chemical research laboratory or company without the application of computers in the development and testing of drugs, storage or analysis of data.

Cheminformatics is a fast growing field and there is a lack of qualified scientific professionals who can use computers and databases for chemical compounds or drug development. Realising its immense potential, the chemical and pharmaceutical industries are now going in for qualified and trained staff in Cheminformatics. New career avenues have also opened up for IT as well as computer-proficient science graduates for acquiring, managing, or utilising chemical information with the help of computer software or hardware. These professionals are essential to develop and maintain programs for specific scientific applications.

With the exponentially growing and highly competitive drug and pharmaceutical market, Cheminformatics professionals thus have immense importance in the drug development process as they implement IT tools to replace traditional processes. The demand for such IT – chemical professionals is also growing substantially. These professionals are expected to contribute in bringing new products to the market quickly and economically. In the years to come Cheminformatics shall play a vital role in new drug discovery programs and candidates with professional experience are bound to have a good job market.

Our research initiatives are

Cheminformatics: These services include Molecular Modeling Studies, Lead Generation, virtual Screening, ADME and toxicological Property Prediction and biodegradability.

Docking Ligand: We are providing services for docking putative drug compounds (ligands) in the active site of drug proteins. Most protein contains pockets, cavities surface depressions and other geometrical regions where small molecules compounds can easily bind. Our researchers generate structures for protein and ligands orient themselves in protein active sites. This can help in finding different substrates for enzymes, optimizing reactions and designing inhibitors for different drug target proteins

Lead Optimization: In lead optimization our researchers systematically modify the structure of the lead compound, docking each specific configuration of a drug compound in a protein's active site, and then testing how well each configuration binds to the site. In a common lead optimization method known as bioisosteric replacement, specific functional groups in a ligand are substituted for other groups to improve the binding characteristics of the ligand. Our researchers can examine the various bioisosteric groups and their docking configurations, choosing only those that bind well in active site.

In Silico Drug Designing: Drug design is a process used in biopharmaceutical industry to discover and develop new drug compounds. We use a variety of computational methods to identify novel compounds, design compounds for selectivity, efficacy and safety. These methods fall into several natural categories such as structure-based drug design, ligand-based drug design, de novo design and homology modeling depending on how much information is available about drug targets and potential drug compounds. Drug targets are typically key molecules involved in a specific metabolic or cell signaling pathway that is known, or believed, to be related to a particular disease state. Drug targets are most often proteins and enzymes in these pathways. We can design drug compounds to inhibit, restore or otherwise modify the structure and behavior of disease related proteins and enzymes.

Molecular Modeling & Interaction:   Comparative model building consists of the extrapolation of the structure for a new (target) sequence from the known 3D-structure of related family members (templates). Our researchers have great experience in modeling different protein structures, the different active sites present and predicting their functions. Robust protocols have been developed to predict protein/protein interactions and protein/ligand interactions. This can help in predicting the affinity of drugs and other substrates towards their proteins. We can decide over different purification techniques by predicting the interactions of the proteins or compounds that are to be purified.