Robust regression and outlier detection
Robust regression and outlier detection
Neural Networks: A Comprehensive Foundation
Neural Networks: A Comprehensive Foundation
Neural Networks in Chemistry and Drug Design
Neural Networks in Chemistry and Drug Design
Improving symbolic regression with interval arithmetic and linear scaling
EuroGP'03 Proceedings of the 6th European conference on Genetic programming
Operator equalisation, bloat and overfitting: a study on human oral bioavailability prediction
Proceedings of the 11th Annual conference on Genetic and evolutionary computation
Using crossover based similarity measure to improve genetic programming generalization ability
Proceedings of the 11th Annual conference on Genetic and evolutionary computation
Genetic programming for QSAR investigation of docking energy
Applied Soft Computing
EvoBIO'07 Proceedings of the 5th European conference on Evolutionary computation, machine learning and data mining in bioinformatics
A critical assessment of some variants of particle swarm optimization
Evo'08 Proceedings of the 2008 conference on Applications of evolutionary computing
On the use of genetic programming for the prediction of survival in cancer
Proceedings of the 12th annual conference on Genetic and evolutionary computation
Measuring bloat, overfitting and functional complexity in genetic programming
Proceedings of the 12th annual conference on Genetic and evolutionary computation
Variance based selection to improve test set performance in genetic programming
Proceedings of the 13th annual conference on Genetic and evolutionary computation
Reassembling operator equalisation: a secret revealed
Proceedings of the 13th annual conference on Genetic and evolutionary computation
A quantitative study of learning and generalization in genetic programming
EuroGP'11 Proceedings of the 14th European conference on Genetic programming
Reassembling operator equalisation: a secret revealed
ACM SIGEVOlution
EvoBIO'10 Proceedings of the 8th European conference on Evolutionary Computation, Machine Learning and Data Mining in Bioinformatics
Bloat free genetic programming: application to human oral bioavailability prediction
International Journal of Data Mining and Bioinformatics
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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.