Robert C. Glen

Publication Activity (10 Years)

Years Active: 1992-2021
Publications (10 Years): 9

Top Topics

Computational Chemistry

Attribute Dependencies

Neurodegenerative Diseases

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

Publications

Leen Kalash, Ian Winfield, Dewi Safitri, Marcel Bermudez, Sabrina Carvalho, Robert C. Glen, Graham Ladds, Andreas Bender
R and PDE10A with anti-proliferative effects in lung cancer cell-lines. J. Cheminformatics 13 (1) (2021)
Alina Peluso, Robert C. Glen, Timothy M. D. Ebbels
Multiple-testing correction in metabolome-wide association studies. BMC Bioinform. 22 (1) (2021)
Matthew C. Robinson, Robert C. Glen, Alpha A. Lee
Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction. J. Comput. Aided Mol. Des. 34 (7) (2020)
Jianliang Gao, Noureddin Sadawi, Ibrahim Karaman, Jake T. M. Pearce, Pablo Moreno, Anders Larsson, Marco Capuccini, Paul Elliott, Jeremy K. Nicholson, Timothy M. D. Ebbels, Robert C. Glen
Metabolomics in the Cloud: Scaling Computational Tools to Big Data. CoRR (2019)
Paolo Inglese, Gonçalo D. S. Correia, Zoltan Takats, Jeremy K. Nicholson, Robert C. Glen
SPUTNIK: an R package for filtering of spatially related peaks in mass spectrometry imaging data. Bioinform. 35 (1) (2019)
Matthew C. Robinson, Robert C. Glen, Alpha A. Lee
Validating the Validation: Reanalyzing a large-scale comparison of Deep Learning and Machine Learning models for bioactivity prediction. CoRR (2019)
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
The nPYc-Toolbox, a Python module for the pre-processing, quality-control and analysis of metabolic profiling datasets. Bioinform. 35 (24) (2019)
Paolo Inglese, James L. Alexander, Anna Mroz, Zoltan Takats, Robert C. Glen
Variational autoencoders for tissue heterogeneity exploration from (almost) no preprocessed mass spectrometry imaging data. CoRR (2017)
Leen Kalash, Cristina Val, Jhonny Azuaje, María I. Loza, Fredrik Svensson, Azedine Zoufir, Lewis H. Mervin, Graham Ladds, José Brea, Robert C. Glen, Eddy Sotelo, Andreas Bender
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases. J. Cheminformatics 9 (1) (2017)
Hamse Y. Mussa, David Marcus, John B. O. Mitchell, Robert C. Glen
Verifying the fully "Laplacianised" posterior Naïve Bayesian approach and more. J. Cheminformatics 7 (2015)
Daniel S. Murrell, Isidro Cortes-Ciriano, Gerard J. P. van Westen, Ian Stott, Andreas Bender, Thérèse E. Malliavin, Robert C. Glen
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules. J. Cheminformatics 7 (2015)
Lora Mak, David Marcus, Andrew Howlett, Galina Yarova, Guus Duchateau, Werner Klaffke, Andreas Bender, Robert C. Glen
Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J. Cheminformatics 7 (2015)
Avid M. Afzal, Hamse Y. Mussa, Richard E. Turner, Andreas Bender, Robert C. Glen
A multi-label approach to target prediction taking ligand promiscuity into account. J. Cheminformatics 7 (2015)
Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen
A note on utilising binary features as ligand descriptors. J. Cheminformatics 7 (2015)
Sara Johansson Fernstad, Robert C. Glen
Visual analysis of missing data - To see what isn't there. IEEE VAST (2014)
Alexios Koutsoukas, Robert Lowe, Yasaman KalantarMotamedi, Hamse Y. Mussa, Werner Klaffke, John B. O. Mitchell, Robert C. Glen, Andreas Bender
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. 54 (7) (2014)
Alexios Koutsoukas, Shardul Paricharak, Warren R. J. D. Galloway, David R. Spring, Adriaan P. IJzerman, Robert C. Glen, David Marcus, Andreas Bender
How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space. J. Chem. Inf. Model. 54 (1) (2014)
Avid M. Afzal, Hamse Y. Mussa, Richard E. Turner, Andreas Bender, Robert C. Glen
Target Fishing: A Single-Label or Multi-Label Problem? CoRR (2014)
Jonathan D. Tyzack, Hamse Y. Mussa, Mark J. Williamson, Johannes Kirchmair, Robert C. Glen
Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers. J. Cheminformatics 6 (1) (2014)
Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen
Full "Laplacianised" posterior naive Bayesian algorithm. J. Cheminformatics 5 (2013)
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
How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted? J. Chem. Inf. Model. 53 (2) (2013)
Fazlin Fauzi, Alexios Koutsoukas, Robert Lowe, Kalpana Joshi, Tai-Ping Fan, Robert C. Glen, Andreas Bender
Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines. J. Chem. Inf. Model. 53 (3) (2013)
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
Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules. J. Cheminformatics 5 (S-1) (2013)
Alexios Koutsoukas, Robert Lowe, Yasaman KalantarMotamedi, Hamse Y. Mussa, Werner Klaffke, John B. O. Mitchell, Robert C. Glen, Andreas Bender
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. 53 (8) (2013)
Johannes Kirchmair, Mark J. Williamson, Avid M. Afzal, Jonathan D. Tyzack, Alison P. K. Choy, Andrew Howlett, Patrik Rydberg, Robert C. Glen
FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes. J. Chem. Inf. Model. 53 (11) (2013)
Sonia Liggi, Alexios Koutsoukas, Yasaman Motamedi, Robert C. Glen, Andreas Bender
Annotating targets with pathways: extending approaches to mode of action analysis. J. Cheminformatics 5 (S-1) (2013)
Alexios Koutsoukas, Rubben Torella, George Drakakis, Andreas Bender, Robert C. Glen
Relating GPCRs pharmacological space based on ligands chemical similarities. J. Cheminformatics 5 (S-1) (2013)
Jonathan D. Tyzack, Mark J. Williamson, Rubben Torella, Robert C. Glen
Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis. J. Chem. Inf. Model. 53 (6) (2013)
Robert Lowe, Hamse Y. Mussa, Florian Nigsch, Robert C. Glen, John B. O. Mitchell
Predicting the mechanism of phospholipidosis. J. Cheminformatics 4 (2012)
Richard Marchese Robinson, Robert C. Glen, John B. O. Mitchell
Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets. J. Cheminformatics 4 (S-1) (2012)
Jonathan D. Tyzack, Hamse Y. Mussa, Robert C. Glen
Probabilistic classifier: generated using randomised sub-sampling of the feature space. J. Cheminformatics 4 (S-1) (2012)
Joe Townsend, Robert C. Glen, Hamse Y. Mussa
Note on Naive Bayes Based on Binary Descriptors in Cheminformatics. J. Chem. Inf. Model. 52 (10) (2012)
Johannes Kirchmair, Mark J. Williamson, Jonathan D. Tyzack, Lu Tan, Peter J. Bond, Andreas Bender, Robert C. Glen
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms. J. Chem. Inf. Model. 52 (3) (2012)
Robert C. Glen
Computational chemistry and cheminformatics: an essay on the future. J. Comput. Aided Mol. Des. 26 (1) (2012)
Robert Lowe, Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen
Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier. J. Chem. Inf. Model. 51 (7) (2011)
Daniel M. Lowe, Peter T. Corbett, Peter Murray-Rust, Robert C. Glen
Chemical Name to Structure: OPSIN, an Open Source Solution. J. Chem. Inf. Model. 51 (3) (2011)
Hamse Y. Mussa, Lezan Hawizy, Florian Nigsch, Robert C. Glen
Classifying Large Chemical Data Sets: Using A Regularized Potential Function Method. J. Chem. Inf. Model. 51 (1) (2011)
Zhi Wang, Yuanying Chen, Hu Liang, Andreas Bender, Robert C. Glen, Aixia Yan
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set. J. Chem. Inf. Model. 51 (6) (2011)
Hamse Y. Mussa, Robert C. Glen
Memory-efficient fully coupled filtering approach for observational model building. IEEE Trans. Neural Networks 21 (4) (2010)
Lars Carlsson, Ola Spjuth, Samuel E. Adams, Robert C. Glen, Scott Boyer
Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse. BMC Bioinform. 11 (2010)
Anton J. Hopfinger, Emilio Xavier Esposito, Antonio Llinàs, Robert C. Glen, Jonathan M. Goodman
Findings of the Challenge To Predict Aqueous Solubility. J. Chem. Inf. Model. 49 (1) (2009)
Antonio Llinàs, Robert C. Glen, Jonathan M. Goodman
Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements? J. Chem. Inf. Model. 48 (7) (2008)
David S. Palmer, Noel M. O'Boyle, Robert C. Glen, John B. O. Mitchell
Random Forest Models To Predict Aqueous Solubility. J. Chem. Inf. Model. 47 (1) (2007)
Scott Boyer, Catrin Hasselgren Arnby, Lars Carlsson, James Smith, Viktor Stein, Robert C. Glen
Reaction Site Mapping of Xenobiotic Biotransformations. J. Chem. Inf. Model. 47 (2) (2007)
Edward O. Cannon, Ata Amini, Andreas Bender, Michael J. E. Sternberg, Stephen H. Muggleton, Robert C. Glen, John B. O. Mitchell
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. 21 (5) (2007)
Hamse Y. Mussa, David J. Lary, Robert C. Glen
Building Structure-Property Predictive Models Using Data Assimilation. CompLife (2006)
Alireza Givehchi, Andreas Bender, Robert C. Glen
Analysis of Activity Space by Fragment Fingerprints, 2D Descriptors, and Multitarget Dependent Transformation of 2D Descriptors. J. Chem. Inf. Model. 46 (3) (2006)
Dmitry Nerukh, George Karvounis, Robert C. Glen
Dynamic Complexity of Chaotic Transitions in High-Dimensional Classical Dynamics: Leu-Enkephalin Folding. CompLife (2006)
Sarah Rodgers, Robert C. Glen, Andreas Bender
Characterizing Bitterness: Identification of Key Structural Features and Development of a Classification Model. J. Chem. Inf. Model. 46 (2) (2006)
Muthukumarasamy Karthikeyan, Robert C. Glen, Andreas Bender
General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks. J. Chem. Inf. Model. 45 (3) (2005)
Andreas Bender, Andreas Klamt, Karin Wichmann, Michael Thormann, Robert C. Glen
Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP). CompLife (2005)
Andreas Bender, Robert C. Glen
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication. J. Chem. Inf. Model. 45 (5) (2005)
Andreas Bender, Hamse Y. Mussa, Gurprem S. Gill, Robert C. Glen
Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT). SMC (5) (2004)
Andreas Bender, Hamse Y. Mussa, Robert C. Glen, Stephan Reiling
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance. J. Chem. Inf. Model. 44 (5) (2004)
Andreas Bender, Hamse Y. Mussa, Robert C. Glen, Stephan Reiling
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier. J. Chem. Inf. Model. 44 (1) (2004)
Dmitry Nerukh, George Karvounis, Robert C. Glen
Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems. Complex. 10 (2) (2004)
Li Xing, Robert C. Glen, Robert D. Clark
by Molecular Tree Structured Fingerprints and PLS. J. Chem. Inf. Comput. Sci. 43 (3) (2003)
Li Xing, Robert C. Glen
Novel Methods for the Prediction of logP, pKa, and logD. J. Chem. Inf. Comput. Sci. 42 (4) (2002)
Bernd Beck, Timothy Clark, Robert C. Glen
VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods. J. Comput. Chem. 18 (6) (1997)
Robert C. Glen, A. W. R. Payne
A genetic algorithm for the automated generation of molecules within constraints. J. Comput. Aided Mol. Des. 9 (2) (1995)
Gareth Jones, Peter Willett, Robert C. Glen
A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. J. Comput. Aided Mol. Des. 9 (6) (1995)
Robert C. Glen
A fast empirical method for the calculation of molecular polarizability. J. Comput. Aided Mol. Des. 8 (4) (1994)
David E. Clark, Gareth Jones, Peter Willett, Peter W. Kenny, Robert C. Glen
Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching. J. Chem. Inf. Comput. Sci. 34 (1) (1994)
Robert D. Brown, Gareth Jones, Peter Willett, Robert C. Glen
Matching two-dimensional chemical graphs using genetic algorithms. J. Chem. Inf. Comput. Sci. 34 (1) (1994)
Gareth Jones, Robert D. Brown, David E. Clark, Peter Willett, Robert C. Glen
Searching Databases of Two-Dimensional and Three-Dimensional Chemical Structures Using Genetic Algorithms. ICGA (1993)
Mohammed A.-Razzak, Robert C. Glen
Applications of rule-induction in the derivation of quantitative structure-activity relationships. J. Comput. Aided Mol. Des. 6 (4) (1992)