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
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
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
Allosteric activation unveils protein-mass modulation of ATP phosphoribosyltransferase product release
Read, Benjamin J, Mitchell, John B O, da Silva, Rafael G
Published in Communications chemistry (06.04.2024)
Published in Communications chemistry (06.04.2024)
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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
Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
McDonagh, James L, Nath, Neetika, De Ferrari, Luna, van Mourik, Tanja, Mitchell, John B. O
Published in Journal of chemical information and modeling (24.03.2014)
Published in Journal of chemical information and modeling (24.03.2014)
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Journal Article
A note on utilising binary features as ligand descriptors
Mussa, Hamse Y., Mitchell, John B. O., Glen, Robert C.
Published in Journal of cheminformatics (01.12.2015)
Published in Journal of cheminformatics (01.12.2015)
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