Genetic programming for human oral bioavailability of
drugs
GECCO 2006: Proceedings of the 8th annual conference
on Genetic and evolutionary computation, 1, page 255--262. Seattle, Washington, USA, ACM Press, (8-12 July 2006)DOI: doi:10.1145/1143997.1144042
Abstract
Automatically assessing the value of bioavailability
from the chemical structure of a molecule is a very
important issue in biomedicine and pharmacology. In
this paper, we present an empirical study of some well
known Machine Learning techniques, including various
versions of Genetic Programming, which have been
trained to this aim using a dataset of molecules with
known bioavailability. Genetic Programming has proven
the most promising technique among the ones that have
been considered both from the point of view of the
accurateness of the solutions proposed, of the
generalisation capabilities and of the correlation
between predicted data and correct ones. Our work
represents a first answer to the demand for
quantitative bioavailability estimation methods
proposed in literature, since the previous
contributions focus on the classification of molecules
into classes with similar bioavailability. Categories
and Subject Descriptors
