List of works - John P. Overington

'Big data' in pharmaceutical science: challenges and opportunities

scientific article

18th Sir Hans Krebs lecture. Knowledge-based protein modelling and design

scientific article published on March 1988

A Structural Basis for Sequence Comparisons

article

A comprehensive map of molecular drug targets.

scientific article published on 2 December 2016

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus

scientific article (publication date: December 2014)

A drug target slim: using gene ontology and gene ontology annotations to navigate protein-ligand target space in ChEMBL

scientific article

A large-scale crop protection bioassay data set

scientific article

A ligand's-eye view of protein similarity ⬇️

scientific article published on February 1, 2013

ADME SARfari: comparative genomics of drug metabolizing systems.

scientific article published on 8 January 2015

Activity, assay and target data curation and quality in the ChEMBL database

scientific article

Alignment and searching for common protein folds using a data bank of structural templates

scientific article

An atlas of genetic influences on human blood metabolites

scientific article

Annotating Human P-Glycoprotein Bioassay Data

scientific article (publication date: August 2012)

Antibody informatics for drug discovery

scientific article published on 8 August 2014

Artificial intelligence, drug repurposing and peer review

scientific article published on 14 September 2020

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

scientific article published on 24 September 2013

Brain: biomedical knowledge manipulation

scientific article

Can we rationally design promiscuous drugs?

scientific article

ChEMBL web services: streamlining access to drug discovery data and utilities

scientific article

ChEMBL: a large-scale bioactivity database for drug discovery

scientific article (publication date: 2012)

Chapter 19. Expanding and exploring cellular pathways for novel drug targets

Chemical databases: curation or integration by user-defined equivalence?

scientific article (publication date: July 2015)

Chemical, target, and bioactive properties of allosteric modulation

scientific article (publication date: April 2014)

Cheminformatics ⬇️

scientific article

Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space

scientific article published on January 2011

Classification and analysis of a large collection of in vivo bioassay descriptions

scientific article

Collation and data-mining of literature bioactivity data for drug discovery

scientific article

Comparative modelling of major house dust mite allergen Der p I: structure validation using an extended environmental amino acid propensity table

scientific article published on July 1994

Comprehensive characterization of the Published Kinase Inhibitor Set

scientific article

Computational and Practical Aspects of Drug Repositioning

scientific article (publication date: 2015)

Crowdsourcing Twitter annotations to identify first-hand experiences of prescription drug use.

scientific article published on 7 November 2015

Derivation of rules for comparative protein modeling from a database of protein structure alignments

scientific article

Design of selective thrombin inhibitors based on the (R)-Phe-Pro-Arg sequence

scientific article published in June 2002

Drug Target Commons: A Community Effort to Build a Consensus Knowledge Base for Drug-Target Interactions

scientific article

Drug discovery and development in the era of Big Data

scientific article

Environment-specific amino acid substitution tables: tertiary templates and prediction of protein folds

scientific article published on February 1992

Erratum: Corrigendum: The promise and peril of chemical probes

scientific article published in November 2015

Fragment ranking in modelling of protein structure. Conformationally constrained environmental amino acid substitution tables.

scientific article

From comparisons of protein sequences and structures to protein modelling and design

scientific article published on June 1990

From the comparative analysis of proteins to knowledge based modeling

Genomic-scale prioritization of drug targets: the TDR Targets database

scientific article

Global Analysis of Small Molecule Binding to Related Protein Targets ⬇️

scientific article published on January 12, 2012

How many drug targets are there?

scientific article

Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling

scientific article published on 26 November 2017

Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

scientific article

Improving the odds of drug development success through human genomics: modelling study

scientific article published on 11 December 2019

Insights into protein function through large-scale computational analysis of sequence and structure

scientific article

Investigation of mechanistic consequences of natural structural variation within the cysteine proteinases by knowledge-based modelling and kinetic methods

scientific article

JOY: protein sequence-structure representation and analysis.

scientific article

Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation.

scientific article published on 19 August 2010

Mapping small molecule binding data to structural domains ⬇️

scientific article published on December 13, 2012

Minimum information about a bioactive entity (MIABE).

scientific article

Modeling alpha-helical transmembrane domains: the calculation and use of substitution tables for lipid-facing residues

scientific article published on January 1993

Modelling of the lignin peroxidase LIII of Phlebia radiata: use of a sequence template generated from a 3-D structure

scientific article published on February 1993

Molecular recognition in protein families: a database of aligned three-dimensional structures of related proteins

scientific article published on 01 August 1993

Mycobacterial dihydrofolate reductase inhibitors identified using chemogenomic methods and in vitro validation

scientific article

Nicastrin, a presenilin-interacting protein, contains an aminopeptidase/transferrin receptor superfamily domain

article

Open Data For Drug Discovery: Learning From The Biological Community ⬇️

scientific article published on October 1, 2012

Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles

scientific article published on 14 September 2016

PCSK9 monoclonal antibodies for the primary and secondary prevention of cardiovascular disease

scientific article

PCSK9 monoclonal antibodies for the primary and secondary prevention of cardiovascular disease

scientific article published on 28 April 2017

PDBLIG: classification of small molecular protein binding in the Protein Data Bank

scientific article

PPDMs-a resource for mapping small molecule bioactivities from ChEMBL to Pfam-A protein domains

scientific article

PSICQUIC and PSISCORE: accessing and scoring molecular interactions

scientific article (publication date: 29 June 2011)

Pharos: Collating protein information to shed light on the druggable genome

scientific article

Prioritizing the proteome: identifying pharmaceutically relevant targets

scientific article

Probing the links between in vitro potency, ADMET and physicochemical parameters.

scientific article published on March 2011

Protein engineering and design

scientific article

Protein sequence analysis in silico: application of structure-based bioinformatics to genomic initiatives

scientific article published on 01 October 2002

Protein three-dimensional structural databases: domains, structurally aligned homologues and superfamilies

scientific article published in November 1998

Rapid analysis of pharmacology for infectious diseases

scientific article published on January 2011

Rational design of non-resistant targeted cancer therapies

scientific article

Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery

scientific article

Role of Open Chemical Data in Aiding Drug Discovery and Design ⬇️

scientific article published on June 1, 2010

Scientific Lenses to Support Multiple Views over Linked Chemistry Data ⬇️

scientific article

Setting Our Sights on Infectious Diseases

scientific article published on 06 December 2019

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

Structural and Functional View of Polypharmacology.

scientific article published on 31 August 2017

Structural constraints on residue substitution

scientific article published on January 1, 1992

SureChEMBL: a large-scale, chemically annotated patent document database.

scientific article

Symposium 1: Structure and engineering of proteins: New developments

scholarly article by Hartmut Michel et al published January 1990 in Analytical and Bioanalytical Chemistry

Synthesis of macrocyclic, potential protease inhibitors using a generic scaffold

scientific article published in July 2002

Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.

scientific article published on 26 September 2017

Target prediction for an open access set of compounds active against Mycobacterium tuberculosis

scientific article (publication date: 2013)

The ChEMBL bioactivity database: an update

scientific article (publication date: 2014)

The ChEMBL database in 2017

scientific article

The ChEMBL database: a taster for medicinal chemists

scientific article published in March 2014

The EBI enzyme portal

scientific article

The Molecular Basis of Predicting Druggability

The druggable genome and support for target identification and validation in drug development.

scientific article published in March 2017

The functional therapeutic chemical classification system

scientific article (publication date: 15 March 2014)

The genome of the blood fluke Schistosoma mansoni

scientific article

The prediction and orientation of α-helices from sequence alignments: the combined use of environment-dependent substitution tables, Fourier transform methods and helix capping rules

scientific article published on 01 May 1994

The promise and peril of chemical probes

scientific article

The relationship between target-class and the physicochemical properties of antibacterial drugs

scientific article

Three-dimensional structure and thiol reactivity characteristics of chymopapain M (papaya proteinase IV)

article

Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling

scientific article

Transporter assays and assay ontologies: useful tools for drug discovery

scientific article (publication date: June 2014)

Unexplored therapeutic opportunities in the human genome

scientific article published on 23 March 2018

Unexplored therapeutic opportunities in the human genome.

scientific article published on 23 February 2018

UniChem: a unified chemical structure cross-referencing and identifier tracking system

scientific article (publication date: 14 January 2013)

UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers

scientific article (publication date: December 2014)

Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound-Kinase Activities: A Way toward Selective Promiscuity by Design?

scientific article published on 2 August 2016

X-ray analysis of HIV-1 proteinase at 2.7 A resolution confirms structural homology among retroviral enzymes

scientific article

diXa: a data infrastructure for chemical safety assessment

scientific article

myChEMBL: a virtual machine implementation of open data and cheminformatics tools

scientific article (publication date: 15 January 2014)

List of works by John P. Overington

'Big data' in pharmaceutical science: challenges and opportunities

18th Sir Hans Krebs lecture. Knowledge-based protein modelling and design

A Structural Basis for Sequence Comparisons

A comprehensive map of molecular drug targets.

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus

A drug target slim: using gene ontology and gene ontology annotations to navigate protein-ligand target space in ChEMBL

A large-scale crop protection bioassay data set

A ligand's-eye view of protein similarity ⬇️

ADME SARfari: comparative genomics of drug metabolizing systems.

Activity, assay and target data curation and quality in the ChEMBL database

Alignment and searching for common protein folds using a data bank of structural templates

An atlas of genetic influences on human blood metabolites

Annotating Human P-Glycoprotein Bioassay Data

Antibody informatics for drug discovery

Artificial intelligence, drug repurposing and peer review

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

Brain: biomedical knowledge manipulation

Can we rationally design promiscuous drugs?

ChEMBL web services: streamlining access to drug discovery data and utilities

ChEMBL: a large-scale bioactivity database for drug discovery

Chapter 19. Expanding and exploring cellular pathways for novel drug targets

Chemical databases: curation or integration by user-defined equivalence?

Chemical, target, and bioactive properties of allosteric modulation

Cheminformatics ⬇️

Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space

Classification and analysis of a large collection of in vivo bioassay descriptions

Collation and data-mining of literature bioactivity data for drug discovery

Comparative modelling of major house dust mite allergen Der p I: structure validation using an extended environmental amino acid propensity table

Comprehensive characterization of the Published Kinase Inhibitor Set

Computational and Practical Aspects of Drug Repositioning

Crowdsourcing Twitter annotations to identify first-hand experiences of prescription drug use.

Derivation of rules for comparative protein modeling from a database of protein structure alignments

Design of selective thrombin inhibitors based on the (R)-Phe-Pro-Arg sequence

Drug Target Commons: A Community Effort to Build a Consensus Knowledge Base for Drug-Target Interactions

Drug discovery and development in the era of Big Data

Environment-specific amino acid substitution tables: tertiary templates and prediction of protein folds

Erratum: Corrigendum: The promise and peril of chemical probes

Fragment ranking in modelling of protein structure. Conformationally constrained environmental amino acid substitution tables.

From comparisons of protein sequences and structures to protein modelling and design

From the comparative analysis of proteins to knowledge based modeling

Genomic-scale prioritization of drug targets: the TDR Targets database

Global Analysis of Small Molecule Binding to Related Protein Targets ⬇️

How many drug targets are there?

Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling

Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

Improving the odds of drug development success through human genomics: modelling study

Insights into protein function through large-scale computational analysis of sequence and structure

Investigation of mechanistic consequences of natural structural variation within the cysteine proteinases by knowledge-based modelling and kinetic methods

JOY: protein sequence-structure representation and analysis.

Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation.

Mapping small molecule binding data to structural domains ⬇️

Minimum information about a bioactive entity (MIABE).

Modeling alpha-helical transmembrane domains: the calculation and use of substitution tables for lipid-facing residues

Modelling of the lignin peroxidase LIII of Phlebia radiata: use of a sequence template generated from a 3-D structure

Molecular recognition in protein families: a database of aligned three-dimensional structures of related proteins

Mycobacterial dihydrofolate reductase inhibitors identified using chemogenomic methods and in vitro validation

Nicastrin, a presenilin-interacting protein, contains an aminopeptidase/transferrin receptor superfamily domain

Open Data For Drug Discovery: Learning From The Biological Community ⬇️

Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles

PCSK9 monoclonal antibodies for the primary and secondary prevention of cardiovascular disease

PCSK9 monoclonal antibodies for the primary and secondary prevention of cardiovascular disease

PDBLIG: classification of small molecular protein binding in the Protein Data Bank

PPDMs-a resource for mapping small molecule bioactivities from ChEMBL to Pfam-A protein domains

PSICQUIC and PSISCORE: accessing and scoring molecular interactions

Pharos: Collating protein information to shed light on the druggable genome

Prioritizing the proteome: identifying pharmaceutically relevant targets

Probing the links between in vitro potency, ADMET and physicochemical parameters.

Protein engineering and design

Protein sequence analysis in silico: application of structure-based bioinformatics to genomic initiatives

Protein three-dimensional structural databases: domains, structurally aligned homologues and superfamilies

Rapid analysis of pharmacology for infectious diseases

Rational design of non-resistant targeted cancer therapies

Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery

Role of Open Chemical Data in Aiding Drug Discovery and Design ⬇️

Scientific Lenses to Support Multiple Views over Linked Chemistry Data ⬇️

Setting Our Sights on Infectious Diseases

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

Structural and Functional View of Polypharmacology.

Structural constraints on residue substitution