Drug informatics cover wide range of tools, we grouped these tools based on their function.
Identification of drug targets in human (for disorder related disease, like cancer) and targets in pathogen (for pathogen associated disease) is crucial for designing medicine. In past, large number of in silico tools have been developed for identification of drug targets, following are major types; i) prediction of receptors (e.g., GPCR), ii) cytokines, iii) enzymes and iv) binders.
After identification of drug target, next challenge is to design drug or inhibitor against target. Molecular docking is not only important for designing drug against a target but also required for predicting binding between molecules. This page provides list of computational resources developed for molecular docking particularly for predicting inhibitors against drug targets.
In the era of drug-resistance, peptides are alternate to small-molecules based drugs. Peptides have wide-range of properties (like cell-penetration, tumour homing, antihypertensive, antibacterial, anticancer) that is used by researchers for designing peptide-based therapeutics. This page provides web servers developed for designing therapeutics based on biomolecules particularly peptide.
How to bring down cost of drug discovery is one of the major challenges to develop affordable drugs. Most of exiting drug discovery software are commercial, most of researchers can not afford these software. In order to provide alternate to commercial software, our group have developed number of open source software in the filed of chemoinformatics and pharmacoinformatics.