Design of a novel drug is one of the biggest challenges faced by the pharmaceutical industry. The use of computers accelerates the process of drug design, which is a time-intensive process, and also reduces the cost of the whole process. Computational methods are used in various forms of drug discovery like QSAR, virtual screening, and structure-based drug designing methods. Among these, structure-based drug design is gaining importance due to the rapid growth in structural data.
Research Initiative @ SCFBio
Pursuing the dream that once a gene target is identified and validated, drug discovery protocols could be automated using Bioinformatics & Computational Biology tools. At IIT Delhi, we have developed a computational protocol for active-site-directed drug design. The suite of programs, christened “Sanjeevini,” has the potential to evaluate and/or generate lead-like molecules for any biological target.
Analogy: Making a drug is like designing an adaptable key for a dynamic lock. The Sanjeevini methodology consists of template design, candidate generation, screening via drug-like filters, quantum mechanical calculations, Monte Carlo docking, and binding affinity estimates based on post-facto analyses of all-atom molecular dynamics trajectories.
Sanjeevini: Receptor-Ligand Interaction
Sanjeevini is a comprehensive active-site-directed lead compound design software. The computational pathway integrates several protocols, proceeding from the design of chemical templates to lead-like molecules, given the three-dimensional structure of the target protein and a definition of its active site. Concerns related to molecular geometry, partial atomic charges, docking, flexibility, and solvent effects are accounted for at the current state-of-the-art. To ensure theoretical rigor, binding free energy estimates are developed within the framework of statistical mechanics.
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