The Medicinal Chemistry team at NITD has the task to generate drug candidates starting from leads that have been identified in the screening unit. At present the team is made up of 7 Principle Scientists and 14 Research Associates. In close collaboration with biologists, pharmacologists and scientist from the molecular informatics team, our chemists design, synthesize and purify compounds with the aim to identify new drugs for dengue fever or tuberculosis. Several state-of- the-art technologies are used for this purpose, e.g. microwave synthesis, solid phase and multi-parallel solution synthesis, mass directed high throughput preparative HPLC and parallel column purification. The compounds are then analyzed using NMR, HPLC and mass spectrometry to make sure that the correct structure has been assigned but also to determine the amount of impurities in the compound.

The Screening Group is an essential part of the drug discovery effort at NITD. They are responsible for the development and running of assays to test the activity of compounds synthesized by the medicinal chemistry group. They perform medium throughput screening of chemical libraries on biochemical and cellular assays and they develop and run cytochrome P450 assays to test the potential for drug-drug interaction potential of drug candidates. In addition they serve as an essential interface between nitd and the discovery technology the Novartis institute for biomedical research, which is an essential collaborator for NITD for high throughput screening (HTS) campaigns.

The Molecular Informatics Group consists of scientists with expertise in the fields of bioinformatics and computational chemistry. They work in close collaboration with the biologists and chemists in project teams providing expertise in the areas of bioinformatics, database mining, cheminformatics, analysis of microarray data, molecular modelling' virtual screening and drug design.The computational chemists are also involved in the analysis of high throughput screening data and the generation of structure-activity and structure-property relationships. The bioinformatics scientists support the dengue and tuberculosis units in target finding and work on the molecular epidemiology of dengue in collaboration with the Genome Institute of Singapore.