Chemoinformatics, data mining, development of
graph
invariants
and fixed length descriptors. Machine learning techniques for development of predictive models, similarity-diversity analysis and multivariate data analysis using artificial neural networks (KNN, CPG, BPG), genetic algorithm,
classification and regression trees,
multiple linear regression, random forests).
Development of micro-particulate drug delivery systems, modulation of skin/polymer membrane permeation, spermicidal activity. Experimental designs for
formulation
and process development of controlled/ sustained drug delivery systems, development of mathematical models to predict drug release.
(Conference presentations)
- The 232nd ACS National Meeting, San Francisco, CA, ( 10-14 Sept, 2006) Aires-de-Sousa, J., Gupta, S., Latino, D.A.R.S. and Zhang, Q.Y.
- Classification of organic and bio-organic reactions with MOLMAP physicochemical descriptors.
- 6th European Conference on Computational Chemistry, Tale (Low Tatras - Brezno), Slovakia, ( 03-07 Sept 2006) Gupta, S. and Aires-de-Sousa, J. - Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness.
- Symposium on Computer Applications and Chemometrics in Analytical Chemistry, Lake Balaton, Hungary, ( 31 Aug–3 Sept 2004) Gupta, S. and Aires-de-Sousa, J.
- Quantitative estimation of retention factor in chiral HPLC separations.
- First Indo-US Workshop on Mathematical Chemistry, Santiniketan, India ( 9-13 Jan 1998) Madan, A.K., Gupta, S. and Singh, M.
- Superpendentic Index: A novel highly discriminating topological descriptor for predicting biological activity.
- 46th Indian Pharmaceutical Congress, Punjab University, Chandigarh, India (28-30 December 1994) – Gohel, M.C., Amin, A.F. and Gupta, S.
- Studies in preparation and characterization of calcium alginate microspheres using theophylline as a model drug.
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