A system (100) and method (800) to predict toxicological effects of molecules is provided. The method can include obtaining (802) a three-dimensional (3-D) structure of a molecule from a database, transforming (804) the 3-D structure to a one-dimensional (1-D) geometrical representation using a combination of a molecular transform (114) and wavelet transform (115), computing a topology and electronic structure of the molecule via topological indices, and generating a feature vector (500) comprising the 1-D geometrical representation (510), and the topology and the electronic structure (520). The system can predict at least one among metabolic processes, modes of action, hepatotoxicity, and neurotoxicity.
STATEMENT REGARDING FEDERALLY SPONSORED RESEARCH OR DEVELOPMENT
 The United States Government has rights in this invention pursuant to Contract No. DE-AC05-00OR22725 between the United States Department of Energy and UT-Battelle, LLC.