Internet laboratory for predicting harmful effects triggered by drugs and chemicals. Concept and call for co-operation

It is our objective to establish a virtual laboratory on the Internet to al low for an in silico estimation of harmful effects triggered by drugs, chem icals and their metabolites. Presently, our database includes validated mod els for five biological targets - the Aryl hydrocarbon, the serotonin 5HT-2 A, the cannabinoid, the GABA (gamma-amino butter acid), and the steroid rec eptors. It shall be continuously extended to include surrogates for any bio regulator known or presumed to mediate harmful effects. Free access to this virtual laboratory shall allow any interested pal ty to estimate the harmf ul potential of a given substance prior to its synthesis. This is achieved by generating the three-dimensional structure of the compound and its possi ble metabolites in the computer followed by calculating their binding affin ity towards each receptor surrogate in the database. Only compounds and met abolites passing through this surrogate battery without displaying a signif icant affinity towards any member may be cleared for synthesis and preclini cal studies. This way, potentially harmful compounds can be withdrawn from the evaluation pipeline before in vivo test are conducted, hence contributi ng to the reduction of animal testing in chemical and pharmaceutical resear ch and development.