Robert C. Glen

68 papers Journal 60Unranked 6

Year	Rank	Type	Title / Venue / Authors
2021	J	`jnl`	Multiple-testing correction in metabolome-wide association studies. BMC Bioinform. Alina Peluso, Robert C. Glen, Timothy M. D. Ebbels
2021	J	`jnl`	Structure-based identification of dual ligands at the A J. Cheminformatics Leen Kalash, Ian Winfield, Dewi Safitri, Marcel Bermudez, Sabrina Carvalho, Robert C. Glen, Graham Ladds, Andreas Bender
2020	J	`jnl`	Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction. J. Comput. Aided Mol. Des. Matthew C. Robinson, Robert C. Glen, Alpha A. Lee
2019	J	`jnl`	Metabolomics in the Cloud: Scaling Computational Tools to Big Data. CoRR Jianliang Gao, Noureddin Sadawi, Ibrahim Karaman, Jake T. M. Pearce, Pablo A. Moreno, Anders Larsson, Marco Capuccini, Paul Elliott, Jeremy K. Nicholson, Timothy M. D. Ebbels, Robert C. Glen
2019	J	`jnl`	SPUTNIK: an R package for filtering of spatially related peaks in mass spectrometry imaging data. Bioinform. Paolo Inglese, Gonçalo D. S. Correia, Zoltan Takats, Jeremy K. Nicholson, Robert C. Glen
2019	J	`jnl`	The nPYc-Toolbox, a Python module for the pre-processing, quality-control and analysis of metabolic profiling datasets. Bioinform. Caroline J. Sands, Arnaud M. Wolfer, Gonçalo D. S. Correia, Noureddin Sadawi, Arfan Ahmed, Beatriz Jiménez, Matthew R. Lewis, Robert C. Glen, Jeremy K. Nicholson, Jake T. M. Pearce
2019	J	`jnl`	Validating the Validation: Reanalyzing a large-scale comparison of Deep Learning and Machine Learning models for bioactivity prediction. CoRR Matthew C. Robinson, Robert C. Glen, Alpha A. Lee
2017	J	`jnl`	Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases. J. Cheminformatics Leen Kalash, Cristina Val, Jhonny Azuaje, María Isabel Loza, Fredrik Svensson, Azedine Zoufir, Lewis H. Mervin, Graham Ladds, José M. Brea, Robert C. Glen, Eddy Sotelo, Andreas Bender
2017	J	`jnl`	Variational autoencoders for tissue heterogeneity exploration from (almost) no preprocessed mass spectrometry imaging data. CoRR Paolo Inglese, James L. Alexander, Anna Mroz, Zoltan Takats, Robert C. Glen
2015	J	`jnl`	A multi-label approach to target prediction taking ligand promiscuity into account. J. Cheminformatics Avid M. Afzal, Hamse Y. Mussa, Richard E. Turner, Andreas Bender, Robert C. Glen
2015	J	`jnl`	A note on utilising binary features as ligand descriptors. J. Cheminformatics Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen
2015	J	`jnl`	Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules. J. Cheminformatics Daniel S. Murrell, Isidro Cortes-Ciriano, Gerard J. P. van Westen, Ian Stott, Andreas Bender, Thérèse E. Malliavin, Robert C. Glen
2015	J	`jnl`	Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J. Cheminformatics Lora Mak, David Marcus, Andrew Howlett, Galina Yarova, Guus Duchateau, Werner Klaffke, Andreas Bender, Robert C. Glen
2015	J	`jnl`	Verifying the fully "Laplacianised" posterior Naïve Bayesian approach and more. J. Cheminformatics Hamse Y. Mussa, David Marcus, John B. O. Mitchell, Robert C. Glen
2014	J	`jnl`	Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers. J. Cheminformatics Jonathan D. Tyzack, Hamse Y. Mussa, Mark J. Williamson, Johannes Kirchmair, Robert C. Glen
2014	J	`jnl`	Erratum for "In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window". J. Chem. Inf. Model. Alexios Koutsoukas, Robert Lowe, Yasaman KalantarMotamedi, Hamse Y. Mussa, Werner Klaffke, John B. O. Mitchell, Robert C. Glen, Andreas Bender
2014	J	`jnl`	How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space. J. Chem. Inf. Model. Alexios Koutsoukas, Shardul Paricharak, Warren R. J. D. Galloway, David R. Spring, Adriaan P. IJzerman, Robert C. Glen, David Marcus, Andreas Bender
2014	J	`jnl`	Target Fishing: A Single-Label or Multi-Label Problem? CoRR Avid M. Afzal, Hamse Y. Mussa, Richard E. Turner, Andreas Bender, Robert C. Glen
2014	—	`conf`	Visual analysis of missing data - To see what isn't there. IEEE VAST Sara Johansson Fernstad, Robert C. Glen
2013	J	`jnl`	Annotating targets with pathways: extending approaches to mode of action analysis. J. Cheminformatics Sonia Liggi, Alexios Koutsoukas, Yasaman Motamedi, Robert C. Glen, Andreas Bender
2013	J	`jnl`	Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines. J. Chem. Inf. Model. Fazlin Fauzi, Alexios Koutsoukas, Robert Lowe, Kalpana Joshi, Tai-Ping Fan, Robert C. Glen, Andreas Bender
2013	J	`jnl`	FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes. J. Chem. Inf. Model. Johannes Kirchmair, Mark J. Williamson, Avid M. Afzal, Jonathan D. Tyzack, Alison P. K. Choy, Andrew Howlett, Patrik Rydberg, Robert C. Glen
2013	J	`jnl`	Full "Laplacianised" posterior naive Bayesian algorithm. J. Cheminformatics Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen
2013	J	`jnl`	How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted? J. Chem. Inf. Model. Johannes Kirchmair, Andrew Howlett, Julio E. Peironcely, Daniel S. Murrell, Mark J. Williamson, Samuel E. Adams, Thomas Hankemeier, Leo van Buren, Guus Duchateau, Werner Klaffke, Robert C. Glen
2013	J	`jnl`	In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window. J. Chem. Inf. Model. Alexios Koutsoukas, Robert Lowe, Yasaman KalantarMotamedi, Hamse Y. Mussa, Werner Klaffke, John B. O. Mitchell, Robert C. Glen, Andreas Bender
2013	J	`jnl`	Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis. J. Chem. Inf. Model. Jonathan D. Tyzack, Mark J. Williamson, Rubben Torella, Robert C. Glen
2013	J	`jnl`	Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules. J. Cheminformatics Johannes Kirchmair, Andrew Howlett, Julio E. Peironcely, Daniel S. Murrell, Mark J. Williamson, Samuel E. Adams, Thomas Hankemeier, Leo van Buren, Guus Duchateau, Werner Klaffke, Robert C. Glen
2013	J	`jnl`	Relating GPCRs pharmacological space based on ligands chemical similarities. J. Cheminformatics Alexios Koutsoukas, Rubben Torella, George Drakakis, Andreas Bender, Robert C. Glen
2012	J	`jnl`	Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms. J. Chem. Inf. Model. Johannes Kirchmair, Mark J. Williamson, Jonathan D. Tyzack, Lu Tan, Peter J. Bond, Andreas Bender, Robert C. Glen
2012	J	`jnl`	Computational chemistry and cheminformatics: an essay on the future. J. Comput. Aided Mol. Des. Robert C. Glen
2012	J	`jnl`	Note on Naive Bayes Based on Binary Descriptors in Cheminformatics. J. Chem. Inf. Model. Joe Townsend, Robert C. Glen, Hamse Y. Mussa
2012	J	`jnl`	Predicting the mechanism of phospholipidosis. J. Cheminformatics Robert Lowe, Hamse Y. Mussa, Florian Nigsch, Robert C. Glen, John B. O. Mitchell
2012	J	`jnl`	Probabilistic classifier: generated using randomised sub-sampling of the feature space. J. Cheminformatics Jonathan D. Tyzack, Hamse Y. Mussa, Robert C. Glen
2012	J	`jnl`	Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets. J. Cheminformatics Richard Marchese Robinson, Robert C. Glen, John B. O. Mitchell
2011	J	`jnl`	Chemical Name to Structure: OPSIN, an Open Source Solution. J. Chem. Inf. Model. Daniel M. Lowe, Peter T. Corbett, Peter Murray-Rust, Robert C. Glen
2011	J	`jnl`	Classifying Large Chemical Data Sets: Using A Regularized Potential Function Method. J. Chem. Inf. Model. Hamse Y. Mussa, Lezan Hawizy, Florian Nigsch, Robert C. Glen
2011	J	`jnl`	Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier. J. Chem. Inf. Model. Robert Lowe, Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen
2011	J	`jnl`	P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set. J. Chem. Inf. Model. Zhi Wang, Yuanying Chen, Hu Liang, Andreas Bender, Robert C. Glen, Aixia Yan
2010	J	`jnl`	Memory-efficient fully coupled filtering approach for observational model building. IEEE Trans. Neural Networks Hamse Y. Mussa, Robert C. Glen
2010	J	`jnl`	Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse. BMC Bioinform. Lars Carlsson, Ola Spjuth, Samuel E. Adams, Robert C. Glen, Scott Boyer
2009	J	`jnl`	Findings of the Challenge To Predict Aqueous Solubility. J. Chem. Inf. Model. Anton J. Hopfinger, Emilio Xavier Esposito, Antonio Llinàs, Robert C. Glen, Jonathan M. Goodman
2008	J	`jnl`	Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements? J. Chem. Inf. Model. Antonio Llinàs, Robert C. Glen, Jonathan M. Goodman
2007	J	`jnl`	Random Forest Models To Predict Aqueous Solubility. J. Chem. Inf. Model. David S. Palmer, Noel M. O'Boyle, Robert C. Glen, John B. O. Mitchell
2007	J	`jnl`	Reaction Site Mapping of Xenobiotic Biotransformations. J. Chem. Inf. Model. Scott Boyer, Catrin Hasselgren Arnby, Lars Carlsson, James Smith, Viktor Stein, Robert C. Glen
2007	J	`jnl`	Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds. J. Comput. Aided Mol. Des. Edward O. Cannon, Ata Amini, Andreas Bender, Michael J. E. Sternberg, Stephen H. Muggleton, Robert C. Glen, John B. O. Mitchell
2006	J	`jnl`	Analysis of Activity Space by Fragment Fingerprints, 2D Descriptors, and Multitarget Dependent Transformation of 2D Descriptors. J. Chem. Inf. Model. Alireza Givehchi, Andreas Bender, Robert C. Glen
2006	—	`conf`	Building Structure-Property Predictive Models Using Data Assimilation. CompLife Hamse Y. Mussa, David John Lary, Robert C. Glen
2006	J	`jnl`	Characterizing Bitterness: Identification of Key Structural Features and Development of a Classification Model. J. Chem. Inf. Model. Sarah Rodgers, Robert C. Glen, Andreas Bender
2006	—	`ed.`	Computational Life Sciences II, Second International Symposium, CompLife 2006, Cambridge, UK, September 27-29, 2006, Proceedings CompLife Michael R. Berthold, Robert C. Glen, Ingrid Fischer
2006	—	`conf`	Dynamic Complexity of Chaotic Transitions in High-Dimensional Classical Dynamics: Leu-Enkephalin Folding. CompLife Dmitry Nerukh, George Karvounis, Robert C. Glen
2005	J	`jnl`	A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication. J. Chem. Inf. Model. Andreas Bender, Robert C. Glen
2005	—	`ed.`	Computational Life Sciences, First International Symposium, CompLife 2005, Konstanz, Germany, September 25-27, 2005, Proceedings CompLife Michael R. Berthold, Robert C. Glen, Kay Diederichs, Oliver Kohlbacher, Ingrid Fischer
2005	J	`jnl`	General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks. J. Chem. Inf. Model. Muthukumarasamy Karthikeyan, Robert C. Glen, Andreas Bender
2005	—	`conf`	Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP). CompLife Andreas Bender, Andreas Klamt, Karin Wichmann, Michael Thormann, Robert C. Glen
2004	J	`jnl`	Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier. J. Chem. Inf. Model. Andreas Bender, Hamse Y. Mussa, Robert C. Glen, Stephan Reiling
2004	—	`conf`	Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT). SMC (5) Andreas Bender, Hamse Y. Mussa, Gurprem S. Gill, Robert C. Glen
2004	J	`jnl`	Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems. Complex. Dmitry Nerukh, George Karvounis, Robert C. Glen
2004	J	`jnl`	Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance. J. Chem. Inf. Model. Andreas Bender, Hamse Y. Mussa, Robert C. Glen, Stephan Reiling
2003	J	`jnl`	Predicting pK J. Chem. Inf. Comput. Sci. Li Xing, Robert C. Glen, Robert D. Clark
2002	J	`jnl`	Novel Methods for the Prediction of logP, pKa, and logD. J. Chem. Inf. Comput. Sci. Li Xing, Robert C. Glen
1997	J	`jnl`	VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods. J. Comput. Chem. Bernd Beck, Timothy Clark, Robert C. Glen
1995	J	`jnl`	A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. J. Comput. Aided Mol. Des. Gareth Jones, Peter Willett, Robert C. Glen
1995	J	`jnl`	A genetic algorithm for the automated generation of molecules within constraints. J. Comput. Aided Mol. Des. Robert C. Glen, A. W. R. Payne
1994	J	`jnl`	A fast empirical method for the calculation of molecular polarizability. J. Comput. Aided Mol. Des. Robert C. Glen
1994	J	`jnl`	Matching two-dimensional chemical graphs using genetic algorithms. J. Chem. Inf. Comput. Sci. Robert D. Brown, Gareth Jones, Peter Willett, Robert C. Glen
1994	J	`jnl`	Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching. J. Chem. Inf. Comput. Sci. David E. Clark, Gareth Jones, Peter Willett, Peter W. Kenny, Robert C. Glen
1993	—	`conf`	Searching Databases of Two-Dimensional and Three-Dimensional Chemical Structures Using Genetic Algorithms. ICGA Gareth Jones, Robert D. Brown, David E. Clark, Peter Willett, Robert C. Glen
1992	J	`jnl`	Applications of rule-induction in the derivation of quantitative structure-activity relationships. J. Comput. Aided Mol. Des. Mohammed A.-Razzak, Robert C. Glen