Projects & Positions held
Application Scientist : November 2015 to Present, Zastra Innovations, Pvt. Ltd., Bengaluru, India
- Managing client’s scientific projects using computational chemistry softwares.
- Scientific training and support to researchers and students across India on computational medicinal chemistry methods, molecular modelling approaches, QSAR, cheminformatics and quantum chemistry.
- Benchmark and pilot projects for pharma companies across India during the evaluation of the software algorithms and for the justification of predictions.
- Studies on MoA of GDNF mimetics, Hit-to-Lead development for Small molecules activating RET for the treatment of Parkinson’s disease. Involves molecular modeling, QSAR, pharmacophore and quantum chemical studies including synthesis and bioassays. EU FP7 Programme Collaboration with University of Helsinki, Finland.
- Identification of chemical compounds by molecular modeling involving homology modelling of LRRK protein target, QSAR and molecular docking studies on LRRK inhibitors for Parkinson’s Disease.
- Identification of new mosquito repellents, insecticides and attractants less toxic in nature; , mathematical modeling of relative abundance in chemical ligation, in-silico designing of new chemical entity for anti-cancer, GABA, and HIV-1 inhibitors.
- Strong expertise in structure-based lead designing and structure activity relationship studies.
- Implementation and evaluation of improved computing protocols for virtual screening of chemical/drug libraries using discovery platforms like KNIME and WebMO for quantum chemistry.
- Application of statistics and machine learning techniques in medicinal chemistry.
- Key contributor to research proposals partnered with top US industries, UF College of Medicine and US Department of Agriculture (USDA- ARS).
- Contract research with Eastman Company (Reactive Ratios), Indian Institute of Technology Bombay (Anti-cancer), Johnson & Johnson, FL (Polymer QSAR), Cancer Research Institute, Egypt (Anti-cancer) Exxon Mobil and Henkel, FL (Adhesives QSAR).
- Scientific beta-tester for new versions of modeling software such as Codessa III, AMPAC, Accelrys Draw, ChemBioDraw-Scifinder integration and COSMOtherm.
- Preparation of monthly scientific reports on research findings for collaborators
- Supervision of undergraduate students for their research in computational medicinal chemistry.
- Modeling of Synthetic Proteins, Multi-Template Modelling of Proteins from non-coding genes.
- Supervision of research projects of master students in Bioinformatics.
- Designing course and course materials for Bioinformatics.
- Cheminformatics and chemistry modelling scientific support
- Consultant to pharma companies for cheminformatics solutions.
- Computational chemistry scientific support (Discovery Studio, FlexX, Turbomole, COSMOtherm)
- Evaluation of designing the protocol for sequence analysis using GCG package
- Scientific troubleshooting and training on different computational methods.