Novel Ligand-Base Approach ti Screening to Screening of Large Databases for Paramphistomicide Lead Generation

  1. Marrero Ponce, Yiovani
  2. Huesca Guillén, Alma
  3. Echevarría Díaz, Yunaymi
  4. Torrens Zaragozá, Francisco
  5. Ibarra Velarde, Froylán
Journal:
Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación

ISSN: 1888-8550

Year of publication: 2011

Issue: 3

Pages: 9-15

Type: Article

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Abstract

In this report, non-stochastic and stochastic 2D atom-based linear indices were used to the discrimination of paramphistomicide compounds from inactive ones. Two linear classification-based QSAR models were obtained. These equations, performed considering both non-stochastic and stochastic TOMOCOMD-CARDD descriptors, classify correctly 88.57% of chemicals in database, for a good Mathew’s correlation coefficient of 0.77. A few anthelmintics compounds and other drugs from the Merck Index, Negwer handbook, and Goodman & Gilman were selected/identified by the models as possible paramphistomicide, one of them was found in the recent literature as possessing this activity. The results demonstrate the usefulness of TOMOCOMD-CARDD method for drug discovery of new lead paramphistomicide compounds.

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