Ph.D Project Work at Department of Pharmaceutical Sciences and Drug Research, Punjabi University (1997-2003)
Title: Application and development of graph invariants for drug design.
Summary: New graph invariants - superpendentic index, connective eccentricity index, superadjacency index, eccentric distance-sum index, eccentric adjacency index and
hyperadjacency index were developed for chemoinformatic applications such as chemical documentation, molecular graph isomorphism and prediction of biological activity. A computer
program called GMS was developed for input and conversion of structural information to generate files for information preprocessing, feature selection and activity recognition. The
publications
and presentations related to prediction of antiulcer
activity, antihypertensive activity, anti-inflammatory activity, anti-HIV activity and anti-HSV activity are:
- Gupta, S., Singh, M. and Madan, A.K., (2003) Novel topochemical descriptors for predicting anti-HIV activity.
Ind. J. Chem. 42A, 1414-1425.
- Gupta, S., Singh, M. and Madan, A.K., (2002) Eccentric distance sum: A novel graph invariant for predicting biological and physical properties.
J. Math. Anal. Applic. 275, 386-401.
- Gupta, S., Singh, M. and Madan, A.K., (2002) Application of graph theory: Relationship of eccentric connectivity index and Wiener’s index with anti-inflammatory activity.J. Math. Anal. Applic.
266, 259-268.
- Gupta, S., Singh, M. and Madan, A.K., (2001) Application of graph theory: Relationship of molecular connectivity index and atomic molecular connectivity index with anti-HSV activity.
J. Mol. Struct. (THEOCHEM.) 571, 147-152.
- Gupta, S., Singh, M. and Madan, A.K., (2001) Predicting anti-HIV activity: Computational approach using a novel topological descriptor.
J. Comput. Aided Mol. Des. 15, 671-678.
- Gupta, S., Singh, M. and Madan, A.K., (2000) Connective eccentricity index: A novel topological descriptor for predicting biological activity.J. Mol. Graph. Model.
18, 18-25.
- Gupta, S., Singh, M. and Madan, A.K., (1999) Superpendentic index: A novel topological descriptor for predicting biological activity.
J. Chem. Inf. Comput. Sci. 39, 272-7; 39, 1230.
- First Indo-US Workshop on Mathematical Chemistry, Santiniketan, India 9-13 January 1998 (ORAL PRESENTATION – Madan, A.K., Gupta, S.*
and Singh, M. Superpendentic Index: A novel highly discriminating topological descriptor for predicting biological activity.)
The graph invariants developed for predicting biological activity have received recognition and some of them have now been incorporated into various commercial /non-commercial softwares.
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