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13 October 2017

A 'rule of 0.5' for the metabolite-likeness of approved pharmaceutical drugs (English)

1 reference

13 October 2017

Douglas B Kell

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0 references

Neil Swainston

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13 October 2017

Steve O Hagan

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1 reference

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13 October 2017

Julia Handl

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1 reference

13 October 2017

19 September 2014

1 reference

13 October 2017

1 reference

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13 October 2017

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1 reference

April 2022 Public Data File from Crossref

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0 references

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https://scigraph.springernature.com/pub.10.1007/s11306-014-0733-z

0 references

cites work

Clinical development success rates for investigational drugs

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

5 June 2018

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Data, information, knowledge and principle: back to metabolism in KEGG

5 June 2018

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DrugBank 4.0: shedding new light on drug metabolism

5 June 2018

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DrugMint: a webserver for predicting and designing of drug-like molecules

5 June 2018

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KNIME-CDK: Workflow-driven cheminformatics

5 June 2018

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5 June 2018

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Metabolomics and systems pharmacology: why and how to model the human metabolic network for drug discovery

5 June 2018

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An analysis of a 'community-driven' reconstruction of the human metabolic network

5 June 2018

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Open-source platform to benchmark fingerprints for ligand-based virtual screening

5 June 2018

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Finding novel pharmaceuticals in the systems biology era using multiple effective drug targets, phenotypic screening and knowledge of transporters: where drug discovery went wrong and how to fix it.

5 June 2018

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A systematic comparison of the MetaCyc and KEGG pathway databases

5 June 2018

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Thermodynamics of binding interactions in the rational drug design process

5 June 2018

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A community-driven global reconstruction of human metabolism.

5 June 2018

1 reference

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CellProfiler and KNIME: open source tools for high content screening

5 June 2018

1 reference

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BioSM: metabolomics tool for identifying endogenous mammalian biochemical structures in chemical structure space

5 June 2018

1 reference

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The promiscuous binding of pharmaceutical drugs and their transporter-mediated uptake into cells: what we (need to) know and how we can do so.

5 June 2018

1 reference

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StreptomeDB: a resource for natural compounds isolated from Streptomyces species

5 June 2018

1 reference

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The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013

5 June 2018

1 reference

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HMDB 3.0--The Human Metabolome Database in 2013

5 June 2018

1 reference

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Drug discovery applications for KNIME: an open source data mining platform

5 June 2018

1 reference

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MetaboLights--an open-access general-purpose repository for metabolomics studies and associated meta-data

5 June 2018

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5 June 2018

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Scientific workflow systems: Pipeline Pilot and KNIME

5 June 2018

1 reference

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ZINC: a free tool to discover chemistry for biology

5 June 2018

1 reference

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Going further than Lipinski's rule in drug design

5 June 2018

1 reference

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Natural products as sources of new drugs over the 30 years from 1981 to 2010

5 June 2018

1 reference

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Quantifying the chemical beauty of drugs.

5 June 2018

1 reference

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Scientific discovery as a combinatorial optimisation problem: how best to navigate the landscape of possible experiments?

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Understanding and classifying metabolite space and metabolite-likeness

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

KEGG for integration and interpretation of large-scale molecular data sets

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

A database for chemical proteomics: ChEBI.

5 June 2018

1 reference

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Genome-wide assessment of the carriers involved in the cellular uptake of drugs: a model system in yeast

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Efficient discovery of anti-inflammatory small-molecule combinations using evolutionary computing

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Structural diversity of biologically interesting datasets: a scaffold analysis approach

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Prodrugs--from serendipity to rational design.

5 June 2018

1 reference

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Pharmaceutical drug transport: the issues and the implications that it is essentially carrier-mediated only

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Characterizing the diversity and biological relevance of the MLPCN assay manifold and screening set.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

A survey of metabolic databases emphasizing the MetaCyc family

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Small molecule databases and chemical descriptors useful in chemoinformatics: an overview

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Lessons learned from candidate drug attrition.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

DrugBank 3.0: a comprehensive resource for 'omics' research on drugs

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

When is chemical similarity significant? The statistical distribution of chemical similarity scores and its extreme values

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Chemical genetics of Plasmodium falciparum

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Thousands of chemical starting points for antimalarial lead identification

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Biomolecular pathway databases

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Membrane transporters in drug development

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Physiochemical property space distribution among human metabolites, drugs and toxins

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

A mapping of drug space from the viewpoint of small molecule metabolism

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

libAnnotationSBML: a library for exploiting SBML annotations

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

ChEBI: an open bioinformatics and cheminformatics resource

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Quantifying biogenic bias in screening libraries

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Implications of the dominant role of transporters in drug uptake by cells

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

'Metabolite-likeness' as a criterion in the design and selection of pharmaceutical drug libraries

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Array-based evolution of DNA aptamers allows modelling of an explicit sequence-fitness landscape

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Performing statistical analyses on quantitative data in Taverna workflows: an example using R and maxdBrowse to identify differentially-expressed genes from microarray data

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Application of belief theory to similarity data fusion for use in analog searching and lead hopping

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Carrier-mediated cellular uptake of pharmaceutical drugs: an exception or the rule?

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Automated manipulation of systems biology models using libSBML within Taverna workflows

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Drug discovery beyond the 'rule-of-five'.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Lead-like, drug-like or "Pub-like": how different are they?

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

How many drug targets are there?

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Global mapping of pharmacological space

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Innovation: Rescuing drug discovery: in vivo systems pathology and systems pharmacology

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Computational cluster validation in post-genomic data analysis

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Can the pharmaceutical industry reduce attrition rates?

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

A ‘Rule of Three’ for fragment-based lead discovery?

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Why do we need so many chemical similarity search methods?

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Property distributions: differences between drugs, natural products, and molecules from combinatorial chemistry

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Reoptimization of MDL keys for use in drug discovery

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Is there a difference between leads and drugs? A historical perspective

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Cluster analysis and display of genome-wide expression patterns

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

The role of ligand efficiency metrics in drug discovery.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

The MetaCyc database of metabolic pathways and enzymes and the BioCyc collection of Pathway/Genome Databases.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Transporters in drug development and clinical pharmacology.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

What do medicinal chemists actually make? A 50-year retrospective

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Advanced fingerprint methods for similarity searching: balancing molecular complexity effects

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Comparative QSAR- and fragments distribution analysis of drugs, druglikes, metabolic substances, and antimicrobial compounds.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4342520

Microevolutionary, macroevolutionary, ecological and taxonomical implications of punctuational theories of adaptive evolution

18 August 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11306-014-0733-Z

Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11306-014-0733-Z

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11306-014-0733-Z

KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11306-014-0733-Z

Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11306-014-0733-Z

Big Pharma, little science?

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11306-014-0733-Z

Mapping Mortality: Evaluating Color Schemes for Choropleth Maps

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11306-014-0733-Z

21 January 2018

1 reference

12 December 2020

The state of innovation in drug development

1 reference

12 December 2020

Are there differences between launched drugs, clinical candidates, and commercially available compounds?

1 reference

12 December 2020

Large-scale systematic analysis of 2D fingerprint methods and parameters to improve virtual screening enrichments

1 reference

12 December 2020

10.1007/S11306-014-0733-Z

Identifiers

DOI

1 reference

13 October 2017

1 reference

13 October 2017

1 reference

PMCID

4342520