Novel Ligand-Based Approach to Screening of Large Databases for Paramphistomicide Lead Generation
Yovani Marrero‐Ponce, Alma Huesca Guillén, Yunaimy Díaz, Francisco Torrens Zaragozá, Froylán Ibarra Velarde · LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Científicas) · 2011
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.