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ORCIDRobert C. Glen
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2020 – today
- 2021
[j56]Alina Peluso
, Robert C. Glen, Timothy M. D. Ebbels:
Multiple-testing correction in metabolome-wide association studies. BMC Bioinform. 22(1): 67 (2021)- [j55]Leen Kalash, Ian Winfield, Dewi Safitri, Marcel Bermudez, Sabrina Carvalho, Robert C. Glen, Graham Ladds, Andreas Bender:
Structure-based identification of dual ligands at the A2AR and PDE10A with anti-proliferative effects in lung cancer cell-lines. J. Cheminformatics 13(1): 17 (2021) - 2020
- [j54]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): 717-730 (2020)
2010 – 2019
- 2019
- [j53]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): 178-180 (2019) - [j52]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): 5359-5360 (2019) - [i4]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:
Metabolomics in the Cloud: Scaling Computational Tools to Big Data. CoRR abs/1904.02288 (2019) - [i3]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 abs/1905.11681 (2019) - 2017
- [j51]Leen Kalash, Cristina Val, Jhonny Azuaje, Maria Isabel Loza, Fredrik Svensson, Azedine Zoufir, Lewis H. Mervin, Graham Ladds, José M. 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): 67:1-67:19 (2017) - [i2]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 abs/1708.07012 (2017) - 2015
- [j50]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: 24:1-24:14 (2015) - [j49]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: 27:1-27:11 (2015) - [j48]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: 31:1-31:12 (2015) - [j47]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: 45:1-45:10 (2015) - [j46]Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen:
A note on utilising binary features as ligand descriptors. J. Cheminformatics 7: 58:1-58:3 (2015) - 2014
- [j45]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): 29 (2014) - [j44]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): 230-242 (2014) - [j43]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): 2180-2182 (2014) - [c6]Sara Johansson Fernstad, Robert C. Glen:
Visual analysis of missing data - To see what isn't there. IEEE VAST 2014: 249-250 - [i1]Avid M. Afzal, Hamse Y. Mussa, Richard E. Turner, Andreas Bender, Robert C. Glen:
Target Fishing: A Single-Label or Multi-Label Problem? CoRR abs/1411.6285 (2014) - 2013
- [j42]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): 12 (2013) - [j41]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): 15 (2013) - [j40]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): 26 (2013) - [j39]Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen:
Full "Laplacianised" posterior naive Bayesian algorithm. J. Cheminformatics 5: 37 (2013) - [j38]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): 354-367 (2013) - [j37]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): 661-673 (2013) - [j36]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): 1294-1305 (2013) - [j35]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): 1957-1966 (2013) - [j34]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): 2896-2907 (2013) - 2012
- [j33]Robert C. Glen:
Computational chemistry and cheminformatics: an essay on the future. J. Comput. Aided Mol. Des. 26(1): 47-49 (2012) - [j32]Robert Lowe, Hamse Y. Mussa, Florian Nigsch, Robert C. Glen, John B. O. Mitchell:
Predicting the mechanism of phospholipidosis. J. Cheminformatics 4: 2 (2012) - [j31]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): 6 (2012) - [j30]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): 40 (2012) - [j29]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): 617-648 (2012) - [j28]Joe Townsend, Robert C. Glen, Hamse Y. Mussa:
Note on Naive Bayes Based on Binary Descriptors in Cheminformatics. J. Chem. Inf. Model. 52(10): 2494-2500 (2012) - 2011
- [j27]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): 4-14 (2011) - [j26]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): 739-753 (2011) - [j25]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): 1447-1456 (2011) - [j24]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): 1539-1544 (2011) - 2010
- [j23]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: 362 (2010) - [j22]Hamse Y. Mussa, Robert C. Glen:
Memory-efficient fully coupled filtering approach for observational model building. IEEE Trans. Neural Networks 21(4): 680-686 (2010)
2000 – 2009
- 2009
- [j21]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): 1-5 (2009) - 2008
- [j20]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): 1289-1303 (2008) - 2007
- [j19]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): 269-280 (2007) - [j18]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): 150-158 (2007) - [j17]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): 583-590 (2007) - 2006
- [j16]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): 569-576 (2006) - [j15]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): 1078-1083 (2006) - [c5]Hamse Y. Mussa, David John Lary, Robert C. Glen:
Building Structure-Property Predictive Models Using Data Assimilation. CompLife 2006: 64-73 - [c4]Dmitry Nerukh, George Karvounis, Robert C. Glen:
Dynamic Complexity of Chaotic Transitions in High-Dimensional Classical Dynamics: Leu-Enkephalin Folding. CompLife 2006: 129-140 - [e2]Michael R. Berthold, Robert C. Glen, Ingrid Fischer:
Computational Life Sciences II, Second International Symposium, CompLife 2006, Cambridge, UK, September 27-29, 2006, Proceedings. Lecture Notes in Computer Science 4216, Springer 2006, ISBN 3-540-45767-4 [contents] - 2005
- [j14]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): 581-590 (2005) - [j13]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): 1369-1375 (2005) - [c3]Andreas Bender, Andreas Klamt, Karin Wichmann, Michael Thormann, Robert C. Glen:
Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP). CompLife 2005: 175-185 - [e1]Michael R. Berthold, Robert C. Glen, Kay Diederichs, Oliver Kohlbacher, Ingrid Fischer:
Computational Life Sciences, First International Symposium, CompLife 2005, Konstanz, Germany, September 25-27, 2005, Proceedings. Lecture Notes in Computer Science 3695, Springer 2005, ISBN 3-540-29104-0 [contents] - 2004
- [j12]Dmitry Nerukh, George Karvounis, Robert C. Glen:
Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems. Complex. 10(2): 40-46 (2004) - [j11]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): 170-178 (2004) - [j10]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): 1708-1718 (2004) - [c2]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: 4553-4558 - 2003
- [j9]Li Xing, Robert C. Glen, Robert D. Clark:
Predicting pKa by Molecular Tree Structured Fingerprints and PLS. J. Chem. Inf. Comput. Sci. 43(3): 870-879 (2003) - 2002
- [j8]Li Xing, Robert C. Glen:
Novel Methods for the Prediction of logP, pKa, and logD. J. Chem. Inf. Comput. Sci. 42(4): 796-805 (2002)
1990 – 1999
- 1997
- [j7]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): 744-756 (1997) - 1995
- [j6]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): 181-202 (1995) - [j5]Gareth Jones, Peter Willett, Robert C. Glen:
A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. J. Comput. Aided Mol. Des. 9(6): 532-549 (1995) - 1994
- [j4]Robert C. Glen:
A fast empirical method for the calculation of molecular polarizability. J. Comput. Aided Mol. Des. 8(4): 457-466 (1994) - [j3]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): 63-70 (1994) - [j2]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): 197-206 (1994) - 1993
- [c1]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: 597-602 - 1992
- [j1]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): 349-383 (1992)
Coauthor Index
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