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Home > Faculty > Subhash Basak
Subhash Basak
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Contact Information
| Phone: | 218-720-4230 |
| Fax: | |
| Email: | sbasak@d.umn.edu |
Address:
UMD-NRRI-CWE
408 NRRI
5013 Miller Trunk Hwy
Duluth, MN 55811 |
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Associate Professor Adjunct, Primary Appointment at NRRI
LinksIntegrated Biosciences Graduate Program
ResearchI did my Ph.D. in biochemistry working on the action of amphetamine on enzymes of rat brain membrane-bound enzymes. Subsequently, while working on the effects of different drugs and pesticides on enzymes of brain and blood, I became interested in the relationship between chemical structure and biological function. This led me to computational and mathematical chemistry where I have contributed in the last twelve years. I have been involved in the development of new parameters for the characterization of molecular structure, quantitification of molecular similarity/dissimilarity using nonempirical parameters and development of quantitative structure-activity relationships (QSARs) using physiochemical, topological and quantum chemical parameters. I have been involved in the development of six software relevant to computational chemistry. Software like POLLY and APPROBE are currently being used by companies including The Upjohn Company and Glaxo; regulatory agencies such as the U.S. Environmental Protection Agency; and federal agencies such as NIH and the U.S. Army. The Upjohn Company discovered a novel series of nonnucleoside human immunodeficiency virus reverse transcriptase (HIV-RT) inhibitors using the molecular similarity methods developed by myself. I have more than seventy publications as papers in peer-reviewed journals and book chapters in biochemical pharmacology, toxicology, mathematical chemistry, computational chemistry and structure-activity relationships (SAR).
EducationPh.D. University of Calcutta, Biochemistry, 1980
Publications and Professional ActivitiesRepresentative Publications
Use of graph theoretical and geometrical molecular descriptors in structure-activity relationships, S. C. Basak, G. D. Grunwald and G. J. Niemi, In: FROM CHEMICAL TOPOLOGY TO THREE DIMENSIONAL MOLECULAR GEOMETRY, Ed. A. T. Balaban, Plenum Press, in press, 1997.
Use of graph theoretic parameters in predicting inhibition of microsomal hydroxylation of anilines by alcohols: A Molecular Similarity Approach, S. C. Basak and B. D. Gute, in: proceedings of the International Congress on Hazardous Waste: Impact on Human and Ecological Health, Barry L. Johnson, Charles Xintaras and John S. Andrews, (eds), Princeton Scientific Publishing Co., Inc., pp. 492-504, 1997.
Predicting blood-brain trasport of drugs: a computational approach. S. C. Basak, B. D. Gute and L. R. Drewes, Pharmaceutical Research, 13, 775-778, 1996.
A comparative study of topolotical and geometrical parameters in estimating normal bioling point and octanol-water partition coefficient, S. C. Basak, Brian D. Gute and G. D. Grunwald, J. Chem. Inf. Comput. Sci., 36, 1054-1060, 1996.
Molecular similarity and estimation of molecular properties, S. C. Basak and G. D. Grunwald, J. Chem. Inf. Compuit. Sci. 35, 366-372, 1995.
Tolerance space and molecular similarity, S. C. Basak and G. D. Grunwald, SAR and QSAR in Environmental Research, 3, 265-277, 1995.
Predicting mutagenicity of chemicals using topological and quantum chemical parameters: a similarity based study, S. C. Basak and G. D. Grunwald, Chemosphere, 31, 2529-2546, 1995.
International Conferences:
Indo-US Workshop on Mathematical Chemistry: With Applications to Drug Discovery, Environmental Toxicology, Cheminformatics and Bioinformatics
Indo-US Lecture Series on Discrete Mathematical Chemistry: With Applications to Drug Discovery, Environmental Protection, Genomics and Proteomics
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