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 generalization 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.

Archetti, F., Lanzeni, S., Messina, V., & Vanneschi, L. (2006). Genetic programming for human oral bioavailability of drugs. In Proceedings of the 8th annual conference on Genetic and evolutionary computation (pp.255-262). New York : Association for Computing Machinery.

Genetic programming for human oral bioavailability of drugs

ARCHETTI, FRANCESCO ANTONIO;MESSINA, VINCENZINA;VANNESCHI, LEONARDO
2006

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 generalization 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.
No
paper
Scientifica
bioavailability, bioinformatics, genetic programming, molecular descriptors
English
Genetic and Evolutionary Computation Conference (Gecco 2006)
1-59593-186-4
Archetti, F., Lanzeni, S., Messina, V., & Vanneschi, L. (2006). Genetic programming for human oral bioavailability of drugs. In Proceedings of the 8th annual conference on Genetic and evolutionary computation (pp.255-262). New York : Association for Computing Machinery.
Archetti, F; Lanzeni, S; Messina, V; Vanneschi, L
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/5586
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