Generation of pharmacophores and classification of drugs using protein-ligand complexes Generación de farmacóforos y clasificación de drogas utilizando complejos proteína-ligando Geração de farmacóforos e classificação de fármacos usando-se complexo proteína-ligando
2012
AbstrAct Pharmacophore identification is a very important step in de novo design, lead optimization, chemogenomics, and vir-tual screening of drugs. Unfortunately, the high cost of comercial software for pharmacophore detection is a common limiting factor for researchers with limi-ted funding. This paper presents a set of freely available perl routines that were designed to help in the process of 3D pharmacophore identification and QSAR studies. These routines also allowed the classification of ligands based on their tridimensional similarity and binding mechanism. The family of phosphodies-terases and their inhibitors were used as test model. Key words: pharmacophore, inhibi-tor, protein, enzyme, drug. resumen La identificacion de farmacoforos es uno de los pasos mas importantes en el diseno de novo , identificacion de compuestos lider, quimiogenomica y tamizaje virtual de nuevos medica-mentos. Sin embargo, el alto costo de los paquetes comerciales de software para la deteccion de farmacoforos es un factor limitante para investigado-res con recursos limitados. En este articulo se presentan un conjuto de rutinas en Perl que se disenaron para la identificacion de farmacoforos en 3 dimensiones y estudios de QSAR. Estas rutinas tambien permitieron una clasificacion de ligandos basada en su similitud tridimensional y mecanismo de union. La utilidad de estos progra-mas se probo con los inhibidores de las fosfodiesterasas.
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