Slideshow Image

DELPHOS is a computational tool for supporting the development of QSAR models. It was mainly aimed at assisting pharmacists who work with QSAR/QSPR prediction models.

Nowadays, it comprises a tool for selecting subsets of descriptors. This tool is based on a novel approach which has been recently published in Soto et al. DELPHOS makes use of a two-phase computational method where the first phase executes a multi-objective optimization, using evolutionary algorithms, and the second phase is a thorough validation of the results obtained in the first step.

Currently the DELPHOS software has the following features:
GUI. A Graphic User Interface designed for using the software without the need to know specific details of the code or the applied methods.
Data handling. Input data can be fed to the method using the CSV file format or standard Matlab matrix files. Computation performed after any phase can be saved and later restored.
First Phase: Feature Searching and Evaluation. This phase is responsible of doing a coarse searching and a fast evaluation among all feasible subsets of descriptors. Several different parameters could be set for this phase.
Second Phase: Learning Method. Using the data computed in the first phase, a thorough evaluation is applied in order to determine which subsets of the coarse selection are the most relevant ones.
Post-processing. After the second phase has been executed, tables and graphics showing final results are presented.