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Sanjeevini: a freely accessible web-server for target directed lead molecule discovery
B Jayaram1, Tanya Singh, Goutam Mukherjee
1Department of Chemistry, Indian Institute of Technology, Hauz Khas, New Delhi-110016, India. bjayaram@chemistry.iitd.ac.in
BMC Bioinformatics
|January 4, 2013
Summary
Sanjeevini is a free web-server for drug discovery, offering tools for identifying and designing lead molecules against protein and DNA targets. It automates active site detection, compound screening, and molecular docking for improved drug design.
Area of Science:
- Computational chemistry and structural biology.
- Drug discovery and development.
Background:
- Computational methods leverage structural and functional biomolecular data to understand molecular recognition.
- This aids in designing improved lead molecules for specific biological targets.
Purpose of the Study:
- To present Sanjeevini, a freely accessible, user-friendly web server for drug discovery.
- To provide a state-of-the-art software suite for lead molecule discovery targeting proteins and DNA.
Main Methods:
- Automated detection of active sites in biomolecular targets.
- Screening of a million-compound library to identify potential hit molecules.
- All-atom based molecular docking and scoring for affinity and specificity assessment.
Main Results:
- Sanjeevini offers automated features for lead molecule discovery against protein and DNA targets.
- The software suite includes utilities for designing molecules with desired affinity and specificity.
- All modules have been validated on extensive datasets of drug targets.
Conclusions:
- Sanjeevini is a powerful, freely accessible web server that facilitates in silico drug lead discovery.
- The server is implemented on a teraflop cluster and accessible via a web interface.
- It provides a comprehensive platform for understanding molecular recognition and designing targeted drug molecules.
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