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ChEMBL: a large-scale bioactivity database for drug discovery

A. Gaulton, L. J. Bellis, A. P. Bento, J. Chambers, M. Davies, A. Hersey, Y. Light, S. McGlinchey, D. Michalovich, B. Al-Lazikani, J. P. Overington
<span title="2011-09-23">2011</span> <i title="Oxford University Press (OUP)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/hfp6p6inqbdexbsu4r7usndpte" style="color: black;">Nucleic Acids Research</a> </i> &nbsp;
ChEMBL is an Open Data database containing binding, functional and ADMET information for a large number of drug-like bioactive compounds.  ...  biology and drug-discovery research problems.  ...  ., our data extractors, part-time curators and interns for their contributions to the database. We thank Yanli Wang and Evan Bolton for their assistance with the PubChem data integration.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1093/nar/gkr777">doi:10.1093/nar/gkr777</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/21948594">pmid:21948594</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC3245175/">pmcid:PMC3245175</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/adyfi5w7obgoheqg6jkm3os47y">fatcat:adyfi5w7obgoheqg6jkm3os47y</a> </span>
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The ChEMBL bioactivity database: an update

A. Patrícia Bento, Anna Gaulton, Anne Hersey, Louisa J. Bellis, Jon Chambers, Mark Davies, Felix A. Krüger, Yvonne Light, Lora Mak, Shaun McGlinchey, Michal Nowotka, George Papadatos (+2 others)
<span title="2013-11-07">2013</span> <i title="Oxford University Press (OUP)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/hfp6p6inqbdexbsu4r7usndpte" style="color: black;">Nucleic Acids Research</a> </i> &nbsp;
ChEMBL is an open large-scale bioactivity database (https://www.ebi.ac.uk/chembl), previously described in the 2012 Nucleic Acids Research Database Issue.  ...  new richer data model for representing drug targets has been developed; and a number of methods have been put in place to allow users to more easily identify reliable data.  ...  INTRODUCTION ChEMBL is an open large-scale bioactivity database containing information largely manually extracted from the medicinal chemistry literature.  ... 
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The ChEMBL database in 2017

Anna Gaulton, Anne Hersey, Michał Nowotka, A. Patrícia Bento, Jon Chambers, David Mendez, Prudence Mutowo, Francis Atkinson, Louisa J. Bellis, Elena Cibrián-Uhalte, Mark Davies, Nathan Dedman (+6 others)
<span title="2016-11-28">2016</span> <i title="Oxford University Press (OUP)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/hfp6p6inqbdexbsu4r7usndpte" style="color: black;">Nucleic Acids Research</a> </i> &nbsp;
ChEMBL is an open large-scale bioactivity database (https://www.ebi.ac.uk/chembl), previously described in the 2012 and 2014 Nucleic Acids Research Database Issues.  ...  The ChEMBL data can be accessed via a web-interface, RDF distribution, data downloads and RESTful web-services.  ...  Drug discovery remains a costly process with a high failure rate (3) (4) (5) (6) .  ... 
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ChEMBL: towards direct deposition of bioassay data

David Mendez, Anna Gaulton, A Patrícia Bento, Jon Chambers, Marleen De Veij, Eloy Félix, María Paula Magariños, Juan F Mosquera, Prudence Mutowo, Michał Nowotka, María Gordillo-Marañón, Fiona Hunter (+9 others)
<span title="2018-11-06">2018</span> <i title="Oxford University Press (OUP)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/hfp6p6inqbdexbsu4r7usndpte" style="color: black;">Nucleic Acids Research</a> </i> &nbsp;
ChEMBL is a large, open-access bioactivity database (https://www.ebi.ac.uk/chembl), previously described in the 2012, 2014 and 2017 Nucleic Acids Research Database Issues.  ...  These include more robust capture and representation of assay details; a new data deposition system, allowing updating of data sets and deposition of supplementary data; and a completely redesigned web  ...  INTRODUCTION ChEMBL is a large, open-access drug discovery database that aims to capture Medicinal Chemistry data and knowledge across the pharmaceutical research and development process (1) (2) (3) .  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1093/nar/gky1075">doi:10.1093/nar/gky1075</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/30398643">pmid:30398643</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/642b2xx4cjh6lbex3gaq7m6tju">fatcat:642b2xx4cjh6lbex3gaq7m6tju</a> </span>
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The ChEMBL database as linked open data

Egon L Willighagen, Andra Waagmeester, Ola Spjuth, Peter Ansell, Antony J Williams, Valery Tkachenko, Janna Hastings, Bin Chen, David J Wild
<span title="">2013</span> <i title="Springer Nature"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/5aubiwi6v5beng6iqzj577kiaa" style="color: black;">Journal of Cheminformatics</a> </i> &nbsp;
Using those links and the knowledge encoded in standards and ontologies, the ChEMBL-RDF resource creates a foundation for integrated semantic web cheminformatics applications, such as the presented decision  ...  RDF makes the data machine-readable and uses extensible vocabularies for additional information, making it easier to scale up inference and data analysis.  ...  Acknowledgements The authors acknowledge A. Lövgren at the BMC Computing Department at Uppsala University for his support in hosting the SPARQL endpoint.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1186/1758-2946-5-23">doi:10.1186/1758-2946-5-23</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/23657106">pmid:23657106</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC3700754/">pmcid:PMC3700754</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/2hwrrkbstvdnvdxkra3duz2xxa">fatcat:2hwrrkbstvdnvdxkra3duz2xxa</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20170922015353/https://jcheminf.springeropen.com/track/pdf/10.1186/1758-2946-5-23?site=jcheminf.springeropen.com" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/8d/ba/8dba61d32f119f7d1e4ba1fcc349db3e5487657a.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1186/1758-2946-5-23"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="unlock alternate icon" style="background-color: #fb971f;"></i> springer.com </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3700754" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data

Mahendra Awale, Jean-Louis Reymond
<span title="2017-02-21">2017</span> <i title="Springer Nature"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/5aubiwi6v5beng6iqzj577kiaa" style="color: black;">Journal of Cheminformatics</a> </i> &nbsp;
Conclusion: PPB offers a versatile platform for target prediction based on multi-fingerprint comparisons, and is freely accessible at www.gdb.unibe.ch as a valuable support for drug discovery.  ...  PPB searches through 4613 groups of at least 10 same target annotated bioactive molecules from ChEMBL and returns a list of predicted targets ranked by consensus voting scheme and p value.  ...  Availability of data and materials The website, source code and all the data used for development and validation of PPB is freely available for download at the PPB home page.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1186/s13321-017-0199-x">doi:10.1186/s13321-017-0199-x</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/28270862">pmid:28270862</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC5319934/">pmcid:PMC5319934</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/ystfi5b4a5cezczi2ofggrwum4">fatcat:ystfi5b4a5cezczi2ofggrwum4</a> </span>
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Activity, assay and target data curation and quality in the ChEMBL database

George Papadatos, Anna Gaulton, Anne Hersey, John P. Overington
<span title="2015-07-23">2015</span> <i title="Springer Nature"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/eqrkonq3ofesljyzeksgdlfeb4" style="color: black;">Journal of Computer-Aided Molecular Design</a> </i> &nbsp;
The emergence of a number of publicly available bioactivity databases, such as ChEMBL, PubChem BioAssay and BindingDB, has raised awareness about the topics of data curation, quality and integrity.  ...  Here we provide an overview and discussion of the current and future approaches to activity, assay and target data curation of the ChEMBL database.  ...  Acknowledgments The authors would like to acknowledge all former and current members of the ChEMBL group and in particular Louisa Bellis, Patricia Bento, Jon Chambers, Prudence Mutowo and Yvonne Light.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1007/s10822-015-9860-5">doi:10.1007/s10822-015-9860-5</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/26201396">pmid:26201396</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC4607714/">pmcid:PMC4607714</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/ddn5bwfcpfdqrnukyniz4txoha">fatcat:ddn5bwfcpfdqrnukyniz4txoha</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20180727145629/https://link.springer.com/content/pdf/10.1007%2Fs10822-015-9860-5.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/19/be/19be28b83e00332b68cd97e28758a8826b633ed8.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1007/s10822-015-9860-5"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> springer.com </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4607714" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Using ChEMBL web services for building applications and data processing workflows relevant to drug discovery

Michał M Nowotka, Anna Gaulton, David Mendez, A Patricia Bento, Anne Hersey, Andrew Leach
<span title="2017-06-12">2017</span> <i title="Informa UK (Taylor &amp; Francis)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/4m2squtugrdvtgjdvfbz5jhmaq" style="color: black;">Expert Opinion on Drug Discovery</a> </i> &nbsp;
ChEMBL is a manually curated database of bioactivity data on small drug-like molecules, used by drug discovery scientists.  ...  The ChEMBL API is a valuable resource of drug discovery bioactivity data for professional chemists, chemistry students, data scientists, scientific and web developers.  ...  Acknowledgments The authors would like to thank Greg Landrum for his original idea of resolving chemical entities inside Slack and George Papadatos for his enthusiasm and dedication in evangelizing the  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1080/17460441.2017.1339032">doi:10.1080/17460441.2017.1339032</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/28602100">pmid:28602100</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC6321761/">pmcid:PMC6321761</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/j72ha7suqrarbmx2q5rj3s3jve">fatcat:j72ha7suqrarbmx2q5rj3s3jve</a> </span>
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A document classifier for medicinal chemistry publications trained on the ChEMBL corpus

George Papadatos, Gerard JP van Westen, Samuel Croset, Rita Santos, Simone Trubian, John P Overington
<span title="2014-08-12">2014</span> <i title="Springer Nature"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/5aubiwi6v5beng6iqzj577kiaa" style="color: black;">Journal of Cheminformatics</a> </i> &nbsp;
and also for larger-scale data extraction and curation into public databases.  ...  Here, we introduce a document classifier, which is able to successfully distinguish between publications that are 'ChEMBL-like' (i.e. related to small molecule drug discovery and likely to contain quantitative  ...  Acknowledgements We acknowledge the members of the ChEMBL group for valuable discussions and feedback on this work.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1186/s13321-014-0040-8">doi:10.1186/s13321-014-0040-8</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/25221627">pmid:25221627</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC4158272/">pmcid:PMC4158272</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/c6rzztt2hrf5jn3u2mecwe6g6a">fatcat:c6rzztt2hrf5jn3u2mecwe6g6a</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20201103174239/https://openaccess.leidenuniv.nl/bitstream/handle/1887/133511/Journal_of_Cheminformatics_6_2014_40.pdf?sequence=1" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/d5/df/d5df8f741dae981a6cf5b2e15750fef2680d7ba0.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1186/s13321-014-0040-8"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="unlock alternate icon" style="background-color: #fb971f;"></i> springer.com </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4158272" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Comparing the Chemical Structure and Protein Content of ChEMBL, DrugBank, Human Metabolome Database and the Therapeutic Target Database

Christopher Southan, Markus Sitzmann, Sorel Muresan
<span title="">2013</span> <i title="Wiley"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/mabjytpkwvdyfmy2dqgjemcgcm" style="color: black;">Molecular Informatics</a> </i> &nbsp;
ChEMBL, DrugBank, Human Metabolome Database and the Therapeutic Target Database are resources of curated chemistry-to-protein relationships widely used in the chemogenomic arena.  ...  For the former, details are presented for overlaps and differences, statistics of stereochemistry as well as stereo representation and MW profiles between the four databases.  ...  Acknowledgements We would like to express our appreciation of the four database teams responsible for the resources analysed here. In Special Issue Chemogenomics 896 www.molinf.com  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1002/minf.201300103">doi:10.1002/minf.201300103</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/24533037">pmid:24533037</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC3916886/">pmcid:PMC3916886</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/k7mnn532krffpbjetc7k5ngfsi">fatcat:k7mnn532krffpbjetc7k5ngfsi</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20180722235505/https://www.research.ed.ac.uk/portal/files/14615028/881_ftp.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/4d/0a/4d0acf4dd95105ae515819d336ae4204d1606e40.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1002/minf.201300103"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> wiley.com </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3916886" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

Eelke B. Lenselink, Niels ten Dijke, Brandon Bongers, George Papadatos, Herman W. T. van Vlijmen, Wojtek Kowalczyk, Adriaan P. IJzerman, Gerard J. P. van Westen
<span title="2017-08-14">2017</span> <i title="Springer Nature"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/5aubiwi6v5beng6iqzj577kiaa" style="color: black;">Journal of Cheminformatics</a> </i> &nbsp;
The increase of publicly available bioactivity data in recent years has fueled and catalyzed research in chemogenomics, data mining, and modeling approaches.  ...  All methods were validated using both a random split validation and a temporal validation, with the latter being a more realistic benchmark of expected prospective execution.  ...  GvW would like to thank Sander Dieleman and Jan Schlüter for the fruitful discussion.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1186/s13321-017-0232-0">doi:10.1186/s13321-017-0232-0</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/29086168">pmid:29086168</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC5555960/">pmcid:PMC5555960</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/2fxyq3izrzcznjhau42v7xtkpu">fatcat:2fxyq3izrzcznjhau42v7xtkpu</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20180719014314/https://openaccess.leidenuniv.nl/bitstream/handle/1887/57762/Journal_of_Cheminformatics_9oe2017oe45.pdf?sequence=1" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/cd/d3/cdd3cb04cc57edce330c81809a2c7ef1fde539bd.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1186/s13321-017-0232-0"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="unlock alternate icon" style="background-color: #fb971f;"></i> springer.com </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5555960" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Compound bioactivities go public

Andreas Bender
<span title="">2010</span> <i title="Springer Nature"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/addogasjsnb6veviekj3hbmsw4" style="color: black;">Nature Chemical Biology</a> </i> &nbsp;
drug discovery projects on an unprecedented scale.  ...  addition to the public domain: a database containing large-scale, manually curated (and thus usually higher quality) data covering a large amount of chemical space with largely standardized data taken  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1038/nchembio.354">doi:10.1038/nchembio.354</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/s3tq6u7okvg65lamoeua73yyh4">fatcat:s3tq6u7okvg65lamoeua73yyh4</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20210718235841/https://www.nature.com/articles/nchembio.354.pdf?error=cookies_not_supported&amp;code=b014b62a-0e12-48d8-bdce-683e957e9d06" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/5a/39/5a39d06191eb607f92e5978eb250fc49939bf8f4.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1038/nchembio.354"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> nature.com </button> </a>

A large-scale crop protection bioassay data set

Anna Gaulton, Namrata Kale, Gerard J. P. van Westen, Louisa J. Bellis, A. Patrícia Bento, Mark Davies, Anne Hersey, George Papadatos, Mark Forster, Philip Wege, John P. Overington
<span title="2015-07-07">2015</span> <i title="Springer Nature"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/a577b42d4nfhddl7kurxnuyzem" style="color: black;">Scientific Data</a> </i> &nbsp;
Funding for this work was provided by Syngenta, Wellcome Trust (Strategic Award: WT086151/Z/08/Z) and European Molecular Biology Laboratory.  ...  Acknowledgements The authors would like to acknowledge the additional contributions of Jon Chambers and Michal Nowotka in the inclusion of this data in ChEMBL.  ...  Background & Summary ChEMBL (https://www.ebi.ac.uk/chembl/) is a large-scale drug discovery database containing information about bioactive molecules, their interaction with molecular targets and their  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1038/sdata.2015.32">doi:10.1038/sdata.2015.32</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/26175909">pmid:26175909</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC4493826/">pmcid:PMC4493826</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/2eja237q6fgmdae33ncdo53xoy">fatcat:2eja237q6fgmdae33ncdo53xoy</a> </span>
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Bioactivity-explorer: a web application for interactive visualization and exploration of bioactivity data

Lu Liang, Chunfeng Ma, Tengfei Du, Yufei Zhao, Xiaoyong Zhao, Mengmeng Liu, Zhonghua Wang, Jianping Lin
<span title="2019-07-10">2019</span> <i title="Springer Science and Business Media LLC"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/5aubiwi6v5beng6iqzj577kiaa" style="color: black;">Journal of Cheminformatics</a> </i> &nbsp;
To better leverage the accumulated bioactivity data in the ChEMBL database, we have developed Bioactivity-explorer, a web application for interactive visualization and exploration of the large-scale bioactivity  ...  Mining and integration of the Therapeutic Target Database disease-target mapping into the ChEMBL database has enabled Bioactivity-explorer to include 493,430 scaffolds, 31,400,000 matched molecular pairs  ...  Pi Liu for valuable suggestions. 1  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1186/s13321-019-0370-7">doi:10.1186/s13321-019-0370-7</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/31292807">pmid:31292807</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC6617623/">pmcid:PMC6617623</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/zx4cjbflh5f3pjklakim3z27eu">fatcat:zx4cjbflh5f3pjklakim3z27eu</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200212143157/https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0370-7" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/7f/2f/7f2ff2d8f191eaf625fca5d2e7c15771b5ae3e8b.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1186/s13321-019-0370-7"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="unlock alternate icon" style="background-color: #fb971f;"></i> springer.com </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6617623" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Entering the 'big data' era in medicinal chemistry: molecular promiscuity analysis revisited

Ye Hu, Jürgen Bajorath
<span title="">2017</span> <i title="Future Science, LTD"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/yyp7kabxzvduxeq7lncgvo7ah4" style="color: black;">Future Science OA</a> </i> &nbsp;
For example, the ability of many drugs to specifically interact with multiple targets, termed promiscuity, forms the molecular basis of polypharmacology, a hot topic in drug discovery.  ...  For the anticancer drug imatinib (top), a kinase inhibitor, the histogram indicates the relative number of target annotations on the basis of low-(red), medium-(green) or high-confidence (blue) activity  ...  Acknowledgements The authors also thank OpenEye Scientific Software for a free academic license.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.4155/fsoa-2017-0001">doi:10.4155/fsoa-2017-0001</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/28670471">pmid:28670471</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC5481856/">pmcid:PMC5481856</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/zwef6yakubb4ld4pedicap25oq">fatcat:zwef6yakubb4ld4pedicap25oq</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20190303145658/http://pdfs.semanticscholar.org/cb6d/6d7383e23e9528ea32613d0f01bb1074d823.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/cb/6d/cb6d6d7383e23e9528ea32613d0f01bb1074d823.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.4155/fsoa-2017-0001"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="unlock alternate icon" style="background-color: #fb971f;"></i> Publisher / doi.org </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5481856" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>
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