Research Activities

Cheminformatics

The cheminformatics department 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:

• Database designing and creation
• Data mining
• Development of tools using machine-learning methods for generating focused screening libraries
• Novel and classical application of predictive methods for hit identification and evaluation
• Novel drug design using in silico fragment-based and structure-based methods
• Lead optimization using QSAR modelling
• Design of in vivo pharmacological experiments
• Biostatistical analysis of the data

 

Publication: A Novel Computational Analysis of Ligand-Induced Conformational Changes in the ATP Binding Sites of Cyclin Dependent Kinases
Jyothi Subramanian, Somesh Sharma, and Chandrika B. Rao

J. of Med. Chem., 49 (18), 5434 -5441, 2006