- author = "Francesco Archetti and Stefano Lanzeni and Enza Messina and Leonardo Vanneschi",
- title = "Genetic programming for human oral bioavailability of drugs",
- booktitle = "{GECCO 2006:} Proceedings of the 8th annual conference on Genetic and evolutionary computation",
- year = "2006",
- editor = "Maarten Keijzer and Mike Cattolico and Dirk Arnold and Vladan Babovic and Christian Blum and Peter Bosman and Martin V. Butz and Carlos {Coello Coello} and Dipankar Dasgupta and Sevan G. Ficici and James Foster and Arturo Hernandez-Aguirre and Greg Hornby and Hod Lipson and Phil McMinn and Jason Moore and Guenther Raidl and Franz Rothlauf and Conor Ryan and Dirk Thierens",
- volume = "1",
- ISBN = "1-59593-186-4",
- pages = "255--262",
- address = "Seattle, Washington, USA",
-
URL = "
http://gpbib.cs.ucl.ac.uk/gecco2006/docs/p255.pdf",
-
DOI = "
doi:10.1145/1143997.1144042",
- publisher = "ACM Press",
- publisher_address = "New York, NY, 10286-1405, USA",
- month = "8-12 " # jul,
- organisation = "ACM SIGEVO (formerly ISGEC)",
- keywords = "genetic algorithms, genetic programming, Biological Applications, bioavailability, bioinformatics, complexity measures, molecular descriptors, performance measures, SVM, ANN, LLSR, CFS, PCA, AIC, feature selection, SMILES",
- size = "8 pages",
- 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",
-
notes = "GECCO-2006 A joint meeting of the fifteenth
international conference on genetic algorithms
(ICGA-2006) and the eleventh annual genetic programming
conference (GP-2006).
ACM Order Number 910060
Winner best paper.",
