Robert C. Glen

发表

How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space

Andreas Bender, Alexios Koutsoukas, Shardul Paricharak, 2014, J. Chem. Inf. Model..

Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems: Research Articles

Robert C. Glen, Dmitry Nerukh, George Karvounis, 2004 .

Target Fishing: A Single-Label or Multi-Label Problem? pdf

Richard E. Turner, Andreas Bender, Robert C. Glen, 2014, ArXiv.

Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT)

Andreas Bender, Robert C. Glen, Hamse Y. Mussa, 2004, 2004 IEEE International Conference on Systems, Man and Cybernetics (IEEE Cat. No.04CH37583).

VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods

Bernd Beck, Timothy Clark, Robert C. Glen, 1997, J. Comput. Chem..

FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes

Robert C. Glen, Avid M. Afzal, Mark J. Williamson, 2013, J. Chem. Inf. Model..

Characterizing Bitterness: Identification of Key Structural Features and Development of a Classification Model

Andreas Bender, Robert C. Glen, Sarah Rodgers, 2006, J. Chem. Inf. Model..

Findings of the Challenge To Predict Aqueous Solubility

Emilio Xavier Esposito, Anton J. Hopfinger, Robert C. Glen, 2009, J. Chem. Inf. Model..

Visual analysis of missing data — To see what isn't there

Robert C. Glen, Sara Johansson, 2014, 2014 IEEE Conference on Visual Analytics Science and Technology (VAST).

Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules

Robert C. Glen, Mark J. Williamson, Johannes Kirchmair, 2013, Journal of Cheminformatics.

SPUTNIK: an R package for filtering of spatially related peaks in mass spectrometry imaging data

Robert C. Glen, Paolo Inglese, Gonçalo Correia, 2018, Bioinform..

Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules

Isidro Cortes-Ciriano, Gerard J. P. van Westen, Therese E. Malliavin, 2015, Journal of Cheminformatics.

Novel Methods for the Prediction of logP, pKa, and logD

Robert C. Glen, Li Xing, R. Glen, 2002, J. Chem. Inf. Comput. Sci..

Relating GPCRs pharmacological space based on ligands chemical similarities

Andreas Bender, Alexios Koutsoukas, Robert C. Glen, 2013, Journal of Cheminformatics.

Computational Life Sciences, First International Symposium, CompLife 2005, Konstanz, Germany, September 25-27, 2005, Proceedings

Ingrid Fischer, Robert C. Glen, Michael R. Berthold, 2005, CompLife.

Analysis of Activity Space by Fragment Fingerprints, 2D Descriptors, and Multitarget Dependent Transformation of 2D Descriptors

Andreas Bender, Robert C. Glen, Alireza Givehchi, 2006, J. Chem. Inf. Model..

Computational chemistry and cheminformatics: an essay on the future

Robert C. Glen, 2011, Journal of Computer-Aided Molecular Design.

Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR

Robert C. Glen, Jeremy L. Jenkins, Andreas Bender, 2006, Annual Reports in Computational Chemistry.

Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction

Robert C. Glen, Alpha A. Lee, Matthew C. Robinson, 2019, Journal of Computer-Aided Molecular Design.

Erratum for "In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window"

Andreas Bender, Alexios Koutsoukas, Robert C. Glen, 2014, J. Chem. Inf. Model..

A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication

Andreas Bender, Robert C. Glen, R. Glen, 2005, J. Chem. Inf. Model..

Further Development of a Genetic Algorithm for Ligand Docking and Its Application to Screening Combinatorial Libraries

Gareth Jones, Peter Willett, Andrew R. Leach, 1999 .

Proceedings of the Second international conference on Computational Life Sciences

Ingrid Fischer, Robert C. Glen, Oliver Kohlbacher, 2005 .

Complexity of classical dynamics of molecular systems. I. Methodology

Robert C. Glen, Dmitry Nerukh, George Karvounis, 2002 .

A genetic algorithm for flexible molecular overlay and pharmacophore elucidation

Gareth Jones, Peter Willett, Robert C. Glen, 1995, J. Comput. Aided Mol. Des..

Annotating targets with pathways: extending approaches to mode of action analysis

Andreas Bender, Alexios Koutsoukas, Robert C. Glen, 2013, Journal of Cheminformatics.

Building Structure-Property Predictive Models Using Data Assimilation

Robert C. Glen, Hamse Y. Mussa, David J. Lary, 2006, CompLife.

Predicting pKa by Molecular Tree Structured Fingerprints and PLS

Robert C. Glen, Li Xing, Robert D. Clark, 2003, J. Chem. Inf. Comput. Sci..

JUMBO - An XML infrastructure for eScience

Henry S. Rzepa, Peter Murray-Rust, Robert C. Glen, 2004 .

Predicting Phospholipidosis Using Machine Learning

Robert C. Glen, John B. O. Mitchell, Robert Lowe, 2010, Molecular pharmaceutics.

CompLife 2007 : 3rd International Symposium on Computational Life Science, Utrecht, The Netherlands, 4 - 5 October 2007

Robert C. Glen, Michael R. Berthold, Arno Siebes, 2007 .

Classifying Large Chemical Data Sets: Using A Regularized Potential Function Method

Robert C. Glen, Florian Nigsch, Hamse Y. Mussa, 2011, J. Chem. Inf. Model..

Big Data and Databases for Metabolic Phenotyping

Timothy M. D. Ebbels, Robert C. Glen, Jianliang Gao, 2019, The Handbook of Metabolic Phenotyping.

General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks

Muthukumarasamy Karthikeyan, Andreas Bender, Robert C. Glen, 2005, J. Chem. Inf. Model..

Diversity oriented synthesis: a challenge for synthetic chemists.

Suzanne Fergus, David R. Spring, Robert C. Glen, 2006 .

Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers

Robert C. Glen, Hamse Y. Mussa, Mark J. Williamson, 2014, Journal of Cheminformatics.

Reaction Site Mapping of Xenobiotic Biotransformations

Scott Boyer, Lars Carlsson, James Smith, 2007, J. Chem. Inf. Model..

Memory-Efficient Fully Coupled Filtering Approach for Observational Model Building

Robert C. Glen, Hamse Y. Mussa, R. Glen, 2010, IEEE Transactions on Neural Networks.

Applications of rule-induction in the derivation of quantitative structure-activity relationships

Robert C. Glen, Mohammed A.-Razzak, R. Glen, 1992, J. Comput. Aided Mol. Des..

Full "Laplacianised" posterior naive Bayesian

Robert C. Glen, John B. O. Mitchell, algorithm Y Mussa, 2013 .

Note on Naive Bayes Based on Binary Descriptors in Cheminformatics

Robert C. Glen, Hamse Y. Mussa, Joe Townsend, 2012, J. Chem. Inf. Model..

A note on utilising binary features as ligand descriptors

Robert C. Glen, Hamse Y. Mussa, John B. O. Mitchell, 2015, Journal of Cheminformatics.

Searching Databases of Two-Dimensional and Three-Dimensional Chemical Structures Using Genetic Algorithms

Gareth Jones, Peter Willett, David E. Clark, 1993, International Conference on Genetic Algorithms.

Probabilistic classifier: generated using randomised sub-sampling of the feature space

Robert C. Glen, Hamse Y. Mussa, Jonathan D. Tyzack, 2012, Journal of Cheminformatics.

Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier

Robert C. Glen, Hamse Y. Mussa, John B. O. Mitchell, 2011, J. Chem. Inf. Model..

Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling

Andreas Bender, Robert C. Glen, David Marcus, 2015, Journal of Cheminformatics.

Computational Life Sciences II, Second International Symposium, CompLife 2006, Cambridge, UK, September 27-29, 2006, Proceedings

Ingrid Fischer, Robert C. Glen, Michael R. Berthold, 2006, CompLife.

Metabolomics in the Cloud: Scaling Computational Tools to Big Data pdf

Timothy M. D. Ebbels, Anders Larsson, Robert C. Glen, 2019, ArXiv.

P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set

Andreas Bender, Hu Liang, Robert C. Glen, 2011, J. Chem. Inf. Model..

A multi-label approach to target prediction taking ligand promiscuity into account

Richard E. Turner, Andreas Bender, Robert C. Glen, 2015, Journal of Cheminformatics.

In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window

Andreas Bender, Alexios Koutsoukas, Robert C. Glen, 2013, J. Chem. Inf. Model..

An XML infrastructure for eScience

Henry S. Rzepa, Peter Murray-Rust, Robert C. Glen, 2004 .

Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse

Ola Spjuth, Scott Boyer, Lars Carlsson, 2010, BMC Bioinformatics.

Chemical Name to Structure: OPSIN, an Open Source Solution

Peter Murray-Rust, Daniel M. Lowe, Robert C. Glen, 2011, J. Chem. Inf. Model..

Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching

Gareth Jones, Peter Willett, David E. Clark, 1994, J. Chem. Inf. Comput. Sci..

Computational life sciences II

Ingrid Fischer, Robert C. Glen, Oliver Kohlbacher, 2005 .

Matching two-dimensional chemical graphs using genetic algorithms

Gareth Jones, Peter Willett, Robert C. Glen, 1994, J. Chem. Inf. Comput. Sci..

Andreas Bender, Robert C. Glen, Andreas Klamt, 2005, CompLife.

A genetic algorithm for the automated generation of molecules within constraints

Robert C. Glen, A. W. R. Payne, R. Glen, 1995, J. Comput. Aided Mol. Des..

Full “Laplacianised” posterior naive Bayesian algorithm

Robert C. Glen, Hamse Y. Mussa, John B. O. Mitchell, 2013, Journal of Cheminformatics.

Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases

Andreas Bender, Robert C. Glen, Fredrik Svensson, 2017, Journal of Cheminformatics.

Additional file 1: of Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling

Robert C. Glen, David Marcus, Andreas Bender, 2015 .

Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?

Robert C. Glen, Antonio Llinàs, Jonathan M. Goodman, 2008, J. Chem. Inf. Model..

Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

Andreas Bender, Robert C. Glen, Mark J. Williamson, 2012, J. Chem. Inf. Model..

Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines

Andreas Bender, Alexios Koutsoukas, Robert C. Glen, 2013, J. Chem. Inf. Model..

Verifying the fully “Laplacianised” posterior Naïve Bayesian approach and more

Robert C. Glen, David Marcus, Hamse Y. Mussa, 2015, Journal of Cheminformatics.

Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis

Robert C. Glen, Mark J. Williamson, Jonathan D. Tyzack, 2013, J. Chem. Inf. Model..

Andreas Bender, Robert C. Glen, Hamse Y. Mussa, 2004, J. Chem. Inf. Model..

Random Forest Models To Predict Aqueous Solubility

Robert C. Glen, John B. O. Mitchell, Noel M. O'Boyle, 2007, J. Chem. Inf. Model..

Robert C. Glen, Samuel E. Adams, R. Glen, 2006 .

Empirical estimation of permutation-based metabolome-wide significance thresholds

Timothy M. D. Ebbels, Robert C. Glen, Alina Peluso, 2018 .

Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets

Robert C. Glen, John B. O. Mitchell, Richard Marchese Robinson, 2012, Journal of Cheminformatics.

Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems

Robert C. Glen, Dmitry Nerukh, George Karvounis, 2004, Complex..

Variational autoencoders for tissue heterogeneity exploration from (almost) no preprocessed mass spectrometry imaging data pdf

Robert C. Glen, Paolo Inglese, Zoltan Takats, 2017, ArXiv.

Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds

Stephen Muggleton, Andreas Bender, Robert C. Glen, 2007, J. Comput. Aided Mol. Des..

Multiple-testing correction in metabolome-wide association studies

Timothy M. D. Ebbels, Robert C. Glen, Alina Peluso, 2021, BMC Bioinform..

Quantitative structure―chromatography relationships : prediction of TLC behavior using theoretically derived molecular properties

Robert C. Glen, Ian D. Wilson, John C. Lindon, 1991 .

VESPA: A new, fast approach to electrostatic potential‐derived atomic charges from semiempirical methods

Bernd Beck, Timothy Clark, Robert C. Glen, 1997 .

Design, Characterization, and First-In-Human Study of the Vascular Actions of a Novel Biased Apelin Receptor Agonist

Robert C. Glen, Joseph Cheriyan, Anthony P. Davenport, 2015, Hypertension.

Neural Networks and Expert Systems in Molecular Design

Robert C. Glen, David J. Livingstone, David T. Manallack, 1994 .

Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na + system

Robert C. Glen, Dmitry Nerukh, George Karvounis, 2002 .

Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network

Bernd Beck, Timothy Clark, Robert C. Glen, 1997 .

Novel Methods for the Prediction of logP, pKa, and logD.

Robert C. Glen, Li Xing, 2002 .

Predicting drug metabolism: experiment and/or computation?

Dieter Lang, Gisbert Schneider, Robert C. Glen, 2015, Nature Reviews Drug Discovery.

d 3 D-DESI imaging reveal the hidden metabolic heterogeneity of cancer †

Robert C. Glen, Kirill Veselkov, Paolo Inglese, 2017 .

The Inhibition of α-chymotrypsin predicted using theoretically derived molecular properties

Bernd Beck, Timothy Clark, Robert C. Glen, 1996 .

Andreas Bender, Robert C. Glen, R. Glen, 2004, Organic & biomolecular chemistry.

Chemistry in Training and Test Sets Employing the Naïve Bayesian Classifier : Limitations of the Descriptor and the Importance of Balanced Screening for Dihydrofolate Reductase Inhibitors Using MOLPRINT 2 D , a Fast Fragment-Based Method

Andreas Bender, Robert C. Glen, Hamse Y. Mussa, 2005 .

Robert C. Glen, Samuel E. Adams, R. Glen, 2007 .