Toxicity estimation by chemical substructure analysis: the TOX II program.
The objectives of our work are to develop methodologies capable of identifying the potential environmental health hazards of chemicals. These techniques are particularly useful when it is necessary to evaluate molecules that have not been synthesized as yet, or for which there is little or no toxicological information known. With the help of MULTICASE, an artificial intelligence program capable of uncovering the relationship between the presence of specific substructures in a molecule and its toxicity, and TOX II, a program capable of identifying the existence of such substructures in a new molecule, it is now possible to predict with a reasonable degree of certainty whether a new molecule will be toxic. TOX II will uncover any functionality previously found to be related to toxicity in any organic molecule. The evaluation is extensive and may include its automatically generated metabolites. The scope of TOX II is vast as more than 70 toxicological endpoints can be evaluated.
Klopman
G
G
Department of Chemistry, Case Western Reserve University, Cleveland, OH 44106, USA.
Rosenkranz
H S
HS
D001185:Artificial Intelligence; D003198:Computer Simulation; D015386:Hazardous Substances / Q000633:toxicity*; D008954:Models, Biological; D008956:Models, Chemical; D012984:Software; D013329:Structure-Activity Relationship
D015386:Hazardous Substances