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 GECCO 2006 - Genetic and Evolutionary Computation Conference (pp.255-262). Association for Computing Machinery (ACM) [10.1145/1143997.1144042].

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.
paper
Bioavailability; Bioinformatics; Genetic Programming; Molecular Descriptors;
English
8th Annual Genetic and Evolutionary Computation Conference 2006 - 8 July 2006 through 12 July 2006
2006
GECCO 2006 - Genetic and Evolutionary Computation Conference
9781595931863
2006
1
255
262
none
Archetti, F., Lanzeni, S., Messina, V., Vanneschi, L. (2006). Genetic programming for human oral bioavailability of drugs. In GECCO 2006 - Genetic and Evolutionary Computation Conference (pp.255-262). Association for Computing Machinery (ACM) [10.1145/1143997.1144042].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/5586
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