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Subhash C. Bhasak
Department of Chemistry and Biochemistry, University of Minnesota, Duluth, USA

Abstract OpenTox Asia 2019

Use of mathematical structural descriptors and proteomics based biodescriptors in the prediction of toxicity and nanotoxicity

S. C. Basak, S. Majumdar, C.N. Lungu, M.V. Diudea, G.D. Grunwald M. Vračko, and F. Witzmann

A recent trend in predictive pharmacology and toxicology is the assessment of beneficial and deleterious effects of chemicals from their computed descriptors. Our research team and collaborators have been involved in the assessment of bioactivity, toxicity and toxic modes of action of chemicals from their calculated structural descriptors as well as proteomics based biodescriptors (1-2).  This lecture will present results of our research on: a) Prediction of mutagenicity of congeneric and diverse sets of chemicals (3) using various statistical and machine learning methods from their chemodescriptors calculated by various software, viz., POLLY (4), Triplet (5), MolConnZ (6), TopoCluj (7) and Schrodinger, and b) Characterization of toxicity of nanosubstances from their high dimensional experimental proteomics data (8).


  1. S. C. Basak, Mathematical descriptors in the prediction of property, bioactivity, and toxicity of chemicals from their structure: A chemical-cum-biochemical Approach, Current Computer Aided Drug Design, 2013, 9, 449-462.
  2. S.C. Basak, G.D. Grunwald, G.E. Host, G.J. Niemi, and S.P. Bradbury, A comparative study of molecular similarity, statistical and neural network methods for predicting toxic modes of action of chemicals, Environ. Toxicol. Chem., 17, 1056–1064 (1998).
  3. S. Majumdar, S.C. Basak, C.N. Lungu, M.V. Diudea & G.D. Grunwald, Mathematical structural descriptors and mutagenicity assessment: a study with congeneric and diverse datasets, SAR and QSAR in Environmental Research, 29:8, 579-590 (2018).
  4. S.C. Basak et al., POLLY 2.3, Univ. of Minnesota, 1988.
  5. S. C. Basak, G. D. Grunwald, and A. T. Balaban, TRIPLET, University of Minnesota, 1993.
  6. MolconnZ 4.05, Hall Ass. Consult., Quincy, MA, 2003.
  7. O. Ursu and M.V. Diudea, TOPOCLUJ, Babes-Bolyai University, Cluj, Romania, 2005.
  8. M. Vračko, S.C. Basak & F. Witzmann, Chemometrical analysis of proteomics data obtained from three cell types treated with multiwalled carbon nanotubes and TiO2 nanobelts, SAR and QSAR in Environmental Research, 29:8, 567-577 (2018).