Delphos: Computational Tool for Selection of Relevant Descriptor Subsets in ADMET Prediction

SOTO, AXEL JUAN; MARTINEZ, JIMENA; CECCHINI, ROCÍO LUJÁN; VAZQUEZ, GUSTAVO ESTEBAN; PONZONI, IGNACIO

Córdoba

Conferencia; Reunión Internacional de Ciencias Farmacéuticas; 2010

Facultad de Ciencias Bioquímicas y Farmaceúticas - Universidad Nacional de Rosario

The design of QSAR (Quantitative Structure-Activity Relationship) methods constitutes an important research topic in modern drug discovery. One of the first and most important steps is the selection of the subset of descriptors that are relevant to the activity or property under study. In general, the descriptor selection task could not be manually achieved by experts, given the inherent complexity and non-linearity of the structure-activity relationships. Moreover, the number of molecular descriptors that may be calculated for a single compound is huge. Thereby, it is important to have a computational method for the selection of the subset of molecular descriptors to be used in a QSAR model. In this paper we present DELPHOS that is a computational tool that was recently made available to assist pharmacists who work with QSAR/QSPR prediction models.