Multi-intelligent system for toxicogenomic applications (mista)

A computer-readable storage medium to model biological effects of molecules comprising computer instructions for:

• generating a 3-D molecular structure of a molecule from Two-Dimensional (2-D) connectivity tables;
• transforming the 3-D molecular structure to produce a geometrical representation of the molecule by applying a molecular transform and a wavelet transform to the 3D molecular structure;
• computing bond connectivity and electronic structure characteristics of the molecules to produce a topological representation of the molecule;
• generating a feature vector comprising the geometrical representation and the topological representation;
• and
• correlating the feature vector with biological endpoints for predicting toxicological properties of the molecules.

A method for predicting toxicological effects of molecules, comprising:

• obtaining a three-dimensional (3-D) structure of a molecule from a database;
• transforming the 3-D structure to a one-dimensional (1-D) geometrical representation using a combination of a molecular transform and wavelet transform;
• computing a topology and electronic structure of the molecule via topological indices;
• and
• generating a feature vector comprising the 1-D geometrical representation, the topology and the electronic structure.