Romanian Society of Pharmaceutical Sciences
 

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BIOINFOQSAR – A SPECIALIZED SOFTWARE DEVELOPED FOR QSAR MODELS. PREDICTABLE CAPACITY TESTING FOR CONVENTIONAL ANTITUMOR DRUGS

LĂCRĂMIOARA POPA1, DOINA DRĂGĂNESCU1*, MĂDĂLINA GEORGIANA ALBU2, ALINA ORTAN3, MIHAELA VIOLETA GHICA1

1“Carol Davila” University of Medicine and Pharmacy, Faculty of Pharmacy, Physical and Colloidal Chemistry Department, 6, Traian Vuia, 020956, Bucharest, Romania
2 INCDTP – Division Leather and Footwear Research Institute, Collagen Department, 93 Ion Minulescu Str., 031215, Bucharest, Romania
3 University of Agronomic Sciences and Veterinary Medicine, Faculty of Land Reclamation and Environment Engineering, Bucharest, Romania

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A new software for QSAR design and analysis was developed and is presented in this work. BIOINFOQSAR was designed for developing high predictable and robust models of correlation between molecular structure descriptors and biological properties. This study includes the presentation of the application interface, its modules and functionality. An algorithm for QSAR model generation and QSAR analysis as a structured program are disclosed. The test of BIOINFOQSAR boosting capacity in high level prediction was conducted in a group of conventional antitumor agents. A model of correlation as a linear function between the biological property – IC50 inhibitory concentration, and a sum of molecular descriptors was chosen, and various statistical tests were conducted. The highest level of predictability was obtained, even the number of terms in the equation was quite elevated. The objective of predictability level test for the BIOINFOQSAR was fulfill.