LIV-3D-QSAR models for PGI2 receptor ligands using multiple conformations.

Rita Cristina Azevedo Martins; Magaly Girão Albuquerque; Ricardo Bicca de Alencastro

doi:10.1016/j.ejmech.2004.02.004

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LIV-3D-QSAR models for PGI2 receptor ligands using multiple conformations.

Rita Cristina Azevedo Martins·Magaly Girão Albuquerque·Ricardo Bicca de Alencastro

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Abstract

A new 3D descriptor, the local intersection volume (LIV), was developed by our group and applied to the construction of 3D-QSAR models for ligands of the PGI(2) receptor (IP). The target compounds are a set of 42 aromatic heterocyclic derivatives [Meanwell et al., J. Med. Chem. 36 (1993), 3884], which show agonist activities in the IP receptor and are inhibitors of platelet aggregation. The LIV-3D-QSAR models were obtained through the analysis of 30% of the generated conformations for each compound, using a combined Genetic Algorithm (GA) and Partial Least Square (PLS) approach [Rogers and Hopfinger, J. Inf. Comput. Sci. 34 (1994) 854]. Statistically, Model 3 is the best as well as the most comprehensive in a mechanistic sense. Furthermore, it can be applied to design new IP ligands.

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Algorithms Computer Simulation Heterocyclic Compounds Hydrocarbons, Aromatic Least-Squares Analysis Ligands Models, Molecular Molecular Conformation Platelet Aggregation Quantitative Structure-Activity Relationship Receptors, Epoprostenol Journal Article Research Support, Non-U.S. Gov't

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Rita Cristina Azevedo Martins, Magaly Girão Albuquerque, Ricardo Bicca de Alencastro. 2004. LIV-3D-QSAR models for PGI2 receptor ligands using multiple conformations.. https://doi.org/10.1016/j.ejmech.2004.02.004

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