PROJECTS 

These Projects are a result of my association and work as a Research Associate (and as a member of a team) with Dr. Vytas Bankaitis (Texas A&M Health Science Center), Dr. Alexander Tropsha (UNC at Chapel Hill) and as a Graduate Student with Dr. Glen E. Kellogg (Virginia Commonwealth University). I sincerely thank all the students, postdocs and collaborators involved in the projects.

 Work involved implementation of Multi Task Learning (MTL) QSAR modeling approach and docking to develop models capable of predicting the binding affinity to both ER subtypes. [Read More]

The goal of the study was to define a diverse set of targets with available binding data to be used as a benchmark for virtual screening in the public domain.  After generation of this set, preliminary testing of QSAR methods, similarity searching, and docking were carried out to demonstrate the utility of such a set. [Read More] 

Development of Homology Models for Sec14 protein and prediction of binding pocket and binding modes of potential Sec14 inhibitors. Screened and developed SAR models for potent inhibitors with new scaffolds. [Read More]

Initiated collaboration with Center for Integrative Chemical Biology and Drug Discovery, UNC-Chapel Hill, to design novel inhibitors of p70S6 kinase for potential use in anti-cancer therapy. Work involves compilation, integration and curation of all known p70S6 Kinase inhibitors. Development of QSAR models for virtual screening and lead optimization. [Read More]

  Application of core/scaffold hopping approach along with QSAR and docking assessment to design novel G9a inhibitors. [Read More] 

  Work focused on development of virtual screening methodologies and their application to the study of ACK1 and other Kinases of therapeutic importance. [Read More]     

Work focused on design and development of automated de novo fragment based drug design tool based on HINT 3D complementary maps. [Read More]

Work focused on development of 3D hydropathic complementary map based tool for mapping and characterizing binding pockets in a protein crystal structure.  The tool identifies ‘Hot Spots’ within a binding cavity; can be used as a constraint for docking fragments and whole molecule. [Read More]

Work focused on design, development and validation of automated computational tool for detecting and delineating binding pockets in a protein crystal structure. [Read More] 

Studied the binding mode and interactions of substituted pyrroles in  the colchicine binding site in collaboration with University of Richmond. [Read More]

Work focused on structure activity relationship analysis and drug lead optimization to achieve higher activity with reduced toxicity in collaboration with Massey Cancer Center. [Read More]  

Implemented the computational titration algorithm to study the complexity of  ligand binding and protonation state in the active site of HIV-1 protease. [Read More]                         

  • Design of DNA Minor Groove Binding Agents.                                                             

 Designed substituted Oligo-benzimidazole – DNA minor groove binding agents as potential anti-neoplastic agents.