Prediction of toxicology and pharmacology based on model toxicophores and pharmacophores using the new TOX-MATCH-PHARM-MATCH program

Autor: Jack Crawford, Joyce J. Kaufman, Louis Chan-lizardo, David M. Garmer, Walter S. Koski, P. C. Hariharan
Rok vydání: 2009
Předmět:
Zdroj: International Journal of Quantum Chemistry. 24:375-415
ISSN: 1097-461X
0020-7608
Popis: A unique computer program TOX-MATCH–PHARM-MATCH enables prediction of toxicology or pharmacology based on a reverse search strategy. It is logistically unfeasible to break each of the 5.5-6 million unique compounds indexed by Chemical Abstracts into all possible substructural fragments and then to try to match these to a list of substructural fragments known to cause certain toxicological or pharmacological effects. Rather, our program has a library of model chemical structural toxicophores or pharmacophores in a tree structure using our special chemical coding method (based on topology, topography, graph theory, and some special theories). This library is then followed by a library of the toxicological or pharmacological triggering events (ttes or ptes) (usually biochemical) caused by each model toxicophore or pharmacophore, the subsequent physiological events (spes) (also usually biochemical) and the observed physiological signs and symptoms (opsss) of each species. An unknown sample is input (also in the special chemical coding), and the model toxicophore or pharmacophore queries the sample compound to see how close the match is (hence, the reverse search strategy). Then, the program prints out the matches it finds and at what levels of the tree structure and the ttes or ptes, spes, and the opsss to be expected. The program also has a backtrack capability to trace from opsss back to the ttes or ptes and to the possible model toxicophores or pharmacophores. This program is open ended and extremely versatile and can be used for any toxicological or pharmacological problem.
Databáze: OpenAIRE
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