Prognosis of the carcinogenity of substituted biphenyl derivatives with computer-aided chemistry methods based on physical and chemical measurement data

摘要

There is a zone in the screen image (figure 3 - hatched area) where the samples with proven carcinogenity are dominating. They are surrounded by specimen which can form the bay-region cation according to. A sharp division between structures with probably carcinogenic activity and not carcinogenic compounds is not possible. This was expected and is not necessary for the drug search. The desired biphenyls as drugs are to be found far off the hatched area to avoid carcinogenic side effects. For humanitarian reasons only these chemicals can be taken into consideration for further tests if they show a reasonable activity in simulation.