The Discovery Informatics Group helps speed up our drug discovery effort using computational and statistical tools during NCE research. The department is equipped with high-performance computational capabilities provided by SGI Fuel workstations and dual processor Xeon workstations running on RHEL 4.0.
Core strengths:
- Design and development of databases
- Database mining & analysis
- Development of analytical tools & software
- Novel and classical application of predictive methods for hit identification
- Hit-to-lead using in silico fragment-based and structure-based methods
- In silico ADMET predictions
- In silico lead optimization
- Design of in vivo pharmacological experiments
- Biostatistical analysis of data
- Mathematical and statistical modeling
Selected publications:
- Jyothi Subramanian, Somesh Sharma, and Chandrika B-Rao. A Novel Computational Analysis of Ligand-Induced Conformational Changes in the ATP Binding Sites of Cyclin Dependent Kinases. J. Med. Chem. 2006, 49 (18), 5434 -5441.
- Jyothi Subramanian, Somesh Sharma, and Chandrika B-Rao. Modeling and Selection of Flexible Proteins for Structure-Based Drug Design: Backbone and Side Chain Movements in p38 MAPK. ChemMedChem 2008, Feb 3: 336-344.
- Chandrika B-Rao, Jyothi Subramanian, Somesh Sharma. Managing protein flexibility in docking and its applications. Drug Discovery Today 2009, Apr, 14(7&8): 394-400. (Invited Short review)