Machine learning methods in chemoinformatics
Mitchell, John B. O.
Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2014)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2014)
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Journal Article
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naive Bayes and Parzen-Rosenblatt Window
KOUTSOUKAS, Alexios, LOWE, Robert, KALANTARMOTAMEDI, Yasaman, MUSSA, Hamse Y, KLAFLKE, Werner, MITCHELL, John B. O, GLEN, Robert C, BENDER, Andreas
Published in Journal of chemical information and modeling (26.08.2013)
Published in Journal of chemical information and modeling (26.08.2013)
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Journal Article
Can human experts predict solubility better than computers?
Boobier, Samuel, Osbourn, Anne, Mitchell, John B. O.
Published in Journal of cheminformatics (13.12.2017)
Published in Journal of cheminformatics (13.12.2017)
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Journal Article
Are the Sublimation Thermodynamics of Organic Molecules Predictable?
McDonagh, James L, Palmer, David S, Mourik, Tanja van, Mitchell, John B. O
Published in Journal of chemical information and modeling (28.11.2016)
Published in Journal of chemical information and modeling (28.11.2016)
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Journal Article
Melting Point Prediction Employing k-Nearest Neighbor Algorithms and Genetic Parameter Optimization
Nigsch, Florian, Bender, Andreas, van Buuren, Bernd, Tissen, Jos, Nigsch, Eduard, Mitchell, John B. O
Published in Journal of chemical information and modeling (01.11.2006)
Published in Journal of chemical information and modeling (01.11.2006)
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Journal Article
Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle
Palmer, David S, Llinàs, Antonio, Morao, Iñaki, Day, Graeme M, Goodman, Jonathan M, Glen, Robert C, Mitchell, John B. O
Published in Molecular pharmaceutics (01.03.2008)
Published in Molecular pharmaceutics (01.03.2008)
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Journal Article
Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier
Lowe, Robert, Mussa, Hamse Y, Mitchell, John B. O, Glen, Robert C
Published in Journal of chemical information and modeling (25.07.2011)
Published in Journal of chemical information and modeling (25.07.2011)
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Journal Article
Predicting targets of compounds against neurological diseases using cheminformatic methodology
Nikolic, Katarina, Mavridis, Lazaros, Bautista-Aguilera, Oscar M., Marco-Contelles, José, Stark, Holger, do Carmo Carreiras, Maria, Rossi, Ilaria, Massarelli, Paola, Agbaba, Danica, Ramsay, Rona R., Mitchell, John B. O.
Published in Journal of computer-aided molecular design (01.02.2015)
Published in Journal of computer-aided molecular design (01.02.2015)
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Journal Article
MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms
Holliday, Gemma L, Almonacid, Daniel E, Bartlett, Gail J, O'Boyle, Noel M, Torrance, James W, Murray-Rust, Peter, Mitchell, John B.O, Thornton, Janet M
Published in Nucleic acids research (01.01.2007)
Published in Nucleic acids research (01.01.2007)
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Journal Article
Predicting the mechanism of phospholipidosis
Lowe, Robert, Mussa, Hamse Y, Nigsch, Florian, Glen, Robert C, Mitchell, John BO
Published in Journal of cheminformatics (26.01.2012)
Published in Journal of cheminformatics (26.01.2012)
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Journal Article