COMPUTATIONAL
TOXICOLOGY
The principal of Enslein Research, Inc., Kurt Enslein, was
responsible for the conception and development of TOPKAT,
a computational toxicity prediction system. TOPKAT estimates
the toxicity of untested compounds over a wide range of biological
endpoints. These predictions are achieved through sets of
biostatistical expressions derived from well-characterized
databases.
The
same general principles that were used in TOPKAT are used
to develop structure-activity (QSAR) models for other biological
endpoints, including human endpoints, when the necessary
data are available.
Computational
toxicity systems find applications in drug candidate screening,
HTS , and employee health, among other situations.
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