List of works - Robert C Glen

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

A combination of computational and experimental approaches identifies DNA sequence constraints associated with target site binding specificity of the transcription factor CSL.

scientific article

A crowdsourcing evaluation of the NIH chemical probes

scientific article (publication date: July 2009)

A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication

scientific article published in September 2005

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

scientific article (publication date: 2015)

A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities

article published in 2007

A note on utilising binary features as ligand descriptors

scientific article (publication date: 2015)

A novel cyclic biased agonist of the apelin receptor, MM07, is disease modifying in the rat monocrotaline model of pulmonary arterial hypertension

article

Analysis of Differential Efficacy and Affinity of GABAA (α1/α2) Selective Modulators

scientific article

Analysis of activity space by fragment fingerprints, 2D descriptors, and multitarget dependent transformation of 2D descriptors

scientific article published in May 2006

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

Anti-cancer drug development: computational strategies to identify and target proteins involved in cancer metabolism

scientific article published on January 2013

Big Data and Databases for Metabolic Phenotyping

scientific article published in 2019

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

article

Characterizing bitterness: identification of key structural features and development of a classification model

scientific article published in March 2006

Chemical Name to Structure: OPSIN, an Open Source Solution

scientific article

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

scientific article (publication date: 2015)

Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge

scientific article

Chemogenomics approaches to rationalizing the mode-of-action of traditional Chinese and Ayurvedic medicines

scientific article

Classifying large chemical data sets: using a regularized potential function method

scientific article

Classifying molecules using a sparse probabilistic kernel binary classifier.

scientific article

Co-localization features for classification of tumors using mass spectrometry imaging

Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms

scientific article (publication date: 26 March 2012)

Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy

scientific article

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

scientific article published on 30 December 2017

Concomitant Hydrate Polymorphism in the Precipitation of Sparfloxacin from Aqueous Solution

Contributors

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

scientific article (publication date: 2014)

Deep learning and 3D-DESI imaging reveal the hidden metabolic heterogeneity of cancer

scientific article

Development and Comparison of hERG Blocker Classifiers: Assessment on Different Datasets Yields Markedly Different Results

scientific article published on 6 May 2011

Diclofenac Solubility: Independent Determination of the Intrinsic Solubility of Three Crystal Forms

scientific article published on 14 February 2007

Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space ⬇️

scientific article published on September 1, 2013

Estimation of permutation-based metabolome-wide significance thresholds: Supplementary material

article published in 2018

Experimental validation of in silico target predictions on synergistic protein targets

article

Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts

scientific article published on January 2014

Extraction and Integration of Genetic Networks from Short-Profile Omic Data Sets

scientific article published on 29 October 2020

FAst MEtabolizer (FAME): A rapid and accurate predictor of sites of metabolism in multiple species by endogenous enzymes

scientific article published on 12 November 2013

From in silico target prediction to multi-target drug design: current databases, methods and applications

scientific article

Full “Laplacianised” posterior naive Bayesian algorithm ⬇️

scientific article published on August 23, 2013

General melting point prediction based on a diverse compound data set and artificial neural networks

scientific article

How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space

scientific article

How do metabolites differ from their parent molecules and how are they excreted?

scientific article

Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data

scientific article published on 03 March 2016

In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window

scientific article

International Union of Basic and Clinical Pharmacology. CVII. Structure and Pharmacology of the Apelin Receptor with a Recommendation that Elabela/Toddler Is a Second Endogenous Peptide Ligand

scientific article published on 01 October 2019

Investigating and Predicting how Biology Changes Molecules and Their Properties

scientific article published on 13 May 2014

Linking Ayurveda and Western medicine by integrative analysis ⬇️

scientific article published on April 1, 2013

Matching two-dimensional chemical graphs using genetic algorithms

scientific article published in January 1994

Metabolomics - the stethoscope for the 21st century

scientific article published on 03 December 2020

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

scientific article (publication date: 2015)

Minimum information about a bioactive entity (MIABE).

scientific article

Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP)

Molecular mechanism of a specific capsid binder resistance caused by mutations outside the binding pocket

scientific article

Molecular similarity searching using atom environments, information-based feature selection, and a naïve Bayesian classifier

scientific article

Molecular similarity: a key technique in molecular informatics

scientific article

Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT 3D).

scientific article published in December 2004

Note on naive Bayes based on binary descriptors in cheminformatics

scientific article published on 17 September 2012

P-glycoprotein substrate models using support vector machines based on a comprehensive data set.

scientific article

PhenoMeNal: Processing and analysis of Metabolomics data in the Cloud

scholarly article by Kristian Peters et al published 7 December 2018 in GigaScience

Predicting drug metabolism: experiment and/or computation?

scientific article published on 24 April 2015

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

scientific article published on 22 February 2008

Predicting pK(a) by molecular tree structured fingerprints and PLS.

scientific article published on May 2003

Predicting pKa by Molecular Tree Structured Fingerprints and PLS

article

Predicting phospholipidosis using machine learning

scientific article published on 10 September 2010

Predicting protein-ligand binding affinities: a low scoring game?

scientific article published on 27 September 2004

Predicting the mechanism of phospholipidosis

scientific article published on 26 January 2012

Prediction of cytochrome P450 xenobiotic metabolism: tethered docking and reactivity derived from ligand molecular orbital analysis

scientific article published on 24 May 2013

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

scientific article

Probability Based hERG Blocker Classifiers

scientific article published on 07 September 2012

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

scientific article published on 22 March 2013

Random forest models to predict aqueous solubility.

scientific article published in January 2007

Reaction site mapping of xenobiotic biotransformations

scientific article published on 16 February 2007

Relating GPCRs pharmacological space based on ligands chemical similarities.

scientific article published on 22 March 2013

Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naïve Bayesian classifier: limitations of the descriptor and the importance of balanced chemistry in training and test sets

scientific article published on 16 September 2005

Shouldn't enantiomeric purity be included in the 'minimum information about a bioactive entity? Response from the MIABE group

Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance

scientific article published on 01 September 2004

Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?

scientific article published on 15 July 2008

Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space

scientific article published on 23 August 2018

Structure-based identification of dual ligands at the A<sub>2A</sub>R and PDE10A with anti-proliferative effects in lung cancer cell-lines

scientific article published on 03 March 2021

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

scientific article published on 27 March 2007

The challenges involved in modeling toxicity data in silico: a review

scientific article

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

scientific article (publication date: 2010)

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

scientific article (publication date: 2015)

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

scientific article

List of works by Robert C Glen

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

A combination of computational and experimental approaches identifies DNA sequence constraints associated with target site binding specificity of the transcription factor CSL.

A crowdsourcing evaluation of the NIH chemical probes

A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication

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

A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities

A note on utilising binary features as ligand descriptors

A novel cyclic biased agonist of the apelin receptor, MM07, is disease modifying in the rat monocrotaline model of pulmonary arterial hypertension

Analysis of Differential Efficacy and Affinity of GABAA (α1/α2) Selective Modulators

Analysis of activity space by fragment fingerprints, 2D descriptors, and multitarget dependent transformation of 2D descriptors

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

Anti-cancer drug development: computational strategies to identify and target proteins involved in cancer metabolism

Big Data and Databases for Metabolic Phenotyping

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

Characterizing bitterness: identification of key structural features and development of a classification model

Chemical Name to Structure: OPSIN, an Open Source Solution

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

Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge

Chemogenomics approaches to rationalizing the mode-of-action of traditional Chinese and Ayurvedic medicines

Classifying large chemical data sets: using a regularized potential function method

Classifying molecules using a sparse probabilistic kernel binary classifier.

Co-localization features for classification of tumors using mass spectrometry imaging

Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms

Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy

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

Concomitant Hydrate Polymorphism in the Precipitation of Sparfloxacin from Aqueous Solution

Contributors

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

Deep learning and 3D-DESI imaging reveal the hidden metabolic heterogeneity of cancer

Development and Comparison of hERG Blocker Classifiers: Assessment on Different Datasets Yields Markedly Different Results

Diclofenac Solubility: Independent Determination of the Intrinsic Solubility of Three Crystal Forms

Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space ⬇️

Estimation of permutation-based metabolome-wide significance thresholds: Supplementary material

Experimental validation of in silico target predictions on synergistic protein targets

Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts

Extraction and Integration of Genetic Networks from Short-Profile Omic Data Sets

FAst MEtabolizer (FAME): A rapid and accurate predictor of sites of metabolism in multiple species by endogenous enzymes

From in silico target prediction to multi-target drug design: current databases, methods and applications

Full “Laplacianised” posterior naive Bayesian algorithm ⬇️

General melting point prediction based on a diverse compound data set and artificial neural networks

How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space

How do metabolites differ from their parent molecules and how are they excreted?

Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data

In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window

International Union of Basic and Clinical Pharmacology. CVII. Structure and Pharmacology of the Apelin Receptor with a Recommendation that Elabela/Toddler Is a Second Endogenous Peptide Ligand

Investigating and Predicting how Biology Changes Molecules and Their Properties

Linking Ayurveda and Western medicine by integrative analysis ⬇️

Matching two-dimensional chemical graphs using genetic algorithms

Metabolomics - the stethoscope for the 21st century

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

Minimum information about a bioactive entity (MIABE).

Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP)

Molecular mechanism of a specific capsid binder resistance caused by mutations outside the binding pocket

Molecular similarity searching using atom environments, information-based feature selection, and a naïve Bayesian classifier

Molecular similarity: a key technique in molecular informatics

Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT 3D).

Note on naive Bayes based on binary descriptors in cheminformatics

P-glycoprotein substrate models using support vector machines based on a comprehensive data set.

PhenoMeNal: Processing and analysis of Metabolomics data in the Cloud

PhenoMeNal: Processing and analysis of Metabolomics data in the Cloud

Predicting drug metabolism: experiment and/or computation?

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

Predicting pK(a) by molecular tree structured fingerprints and PLS.

Predicting pKa by Molecular Tree Structured Fingerprints and PLS

Predicting phospholipidosis using machine learning

Predicting protein-ligand binding affinities: a low scoring game?

Predicting the mechanism of phospholipidosis

Prediction of cytochrome P450 xenobiotic metabolism: tethered docking and reactivity derived from ligand molecular orbital analysis

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

Probability Based hERG Blocker Classifiers

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

Random forest models to predict aqueous solubility.

Reaction site mapping of xenobiotic biotransformations

Relating GPCRs pharmacological space based on ligands chemical similarities.

Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naïve Bayesian classifier: limitations of the descriptor and the importance of balanced chemistry in training and test sets

Shouldn't enantiomeric purity be included in the 'minimum information about a bioactive entity? Response from the MIABE group

Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance

Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?

Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space