Classification of inhibitors of protein tyrosine phosphatase 1B using molecular structure based descriptors

Journal of Chemical Information and Computer Sciences
S J Patankar, P C Jurs

Abstract

Loss of Protein Tyrosine Phosphatase 1B (PTP 1B) activity is known to enhance insulin sensitivity and resistance to weight gain. So potent and orally active PTP1B inhibitors could be potential pharmacological agents for the treatment of Type 2 diabetes and obesity. Classification models of PTP1B inhibitors are developed using a data set containing 128 compounds. Their inhibitory concentrations ranged from -1.59 to 1.68 log units. Initially a two-class (active, inactive) problem is tackled using a number of different methods. The data set was divided into active and inactive classes on the basis of inhibitory activity of the compounds. Molecular structure-based descriptors were calculated and used in the model development. Descriptors encoding the flexibility of the molecules were investigated. Classification models were generated using k-nearest neighbors (k-NN), linear discriminant analysis (LDA), and radial basis function neural network (RBFNN). All models are tested using an external prediction set, compounds not used anywhere during the model development procedure. A five-descriptor model is developed that produces a classification rate of 85.7% for an external prediction set. Then a three-class (active, moderately active, ...Continue Reading

References

Nov 15, 1979·Analytical Biochemistry·P A LanzettaO A Candia
Dec 1, 1992·Current Opinion in Nephrology and Hypertension·E Ferrannini
Mar 1, 1992·Diabetes Care·R A DeFronzoE Ferrannini
Aug 6, 1998·Journal of Chemical Information and Computer Sciences·M D WesselS M Muskal
Jan 29, 2000·Journal of Medicinal Chemistry·M SarmientoZ Y Zhang
Jun 13, 2000·Journal of Chemical Information and Computer Sciences·S J Patankar, P C Jurs

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Citations

Jan 22, 2014·European Journal of Medicinal Chemistry·Esvieta Tenorio-BorrotoHumberto González-Díaz
Jan 2, 2016·Neuropharmacology·Francisco J Romero-DuránHumberto González-Díaz
Oct 15, 2009·Chemical Biology & Drug Design·Subhash AjmaniSudhir A Kulkarni
Dec 6, 2005·Journal of Molecular Graphics & Modelling·Adina-Luminiţa MilacAndrei-José Petrescu

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