Profiler
Oasis Profiler is a software tool, used for profiling of chemical structures. The integrated environment provides the needed interface for both the creation of the profiling schemes and the profiling itself.
Application:
Cytochrome P450 aromatase is an enzyme which is involved in conversion of androgens to estrogens. There is much interest in inhibition of this enzyme both because its inhibitors are use as pharmaceuticals in the treatment of estrogen-sensitive breast cancers, and because a number of environmental contaminants can act as aromatase inhibitors, thereby disrupting endocrine function in humans and wildlife through suppression of circulating estrogen levels. To achieve this goal we have developed a software tool (Profiler) allowing categorization of chemicals into classes according to the type and mechanism of aromatase inhibition for profiling chemical structures. Two main types of aromatase-inhibiting chemicals were identified and modelled: steroidal and non-steroidal. The developed SAR has been integrated into a software platform TIMES allowing making of prediction not only of parent chemicals but also of their metabolites.
