A. Vedani et M. Dobler, Internet laboratory for predicting harmful effects triggered by drugs and chemicals. Concept and call for co-operation, ALTEX-AL TI, 18(2), 2001, pp. 110-114
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 This way, potentially harmful compounds can be withdrawn from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.