Skip to main content

ReviewPost screen PubChem as a public resource for drug discovery Drug Discovery TodayRecommended articlesCiting articlesArticle Metrics

use of cookies




Skip to main content
Skip to article


function ie8click()
const node = document.getElementById('ie8Warning');
document.cookie = 'ie_warning_state=1';
node.parentNode.removeChild(node);

Please note that Internet Explorer version 8.x is not supported as of January 1, 2016.
Please refer to this support page for more information.


×



ScienceDirect



Create accountSign in








 







Advanced




JavaScript is disabled on your browser. Please enable JavaScript to use all the features on this page.

Elsevier


Drug Discovery Today



Volume 15, Issues 23–24, December 2010, Pages 1052-1057


Drug Discovery Today




Review
Post screen


PubChem as a public resource for drug discovery





PubChem is a public repository of small molecules and their biological properties. Currently, it contains more than 25 million unique chemical structures and 90 million bioactivity outcomes associated with several thousand macromolecular targets. To address the potential utility of this public resource for drug discovery, we systematically summarized the protein targets in PubChem by function, 3D structure and biological pathway. Moreover, we analyzed the potency, selectivity and promiscuity of the bioactive compounds identified for these biological targets, including the chemical probes generated by the NIH Molecular Libraries Program. As a public resource, PubChem lowers the barrier for researchers to advance the development of chemical tools for modulating biological processes and drug candidates for disease treatments.











"userAgent":"Mozilla/5.0 (Windows NT 6.1; WOW64) AppleWebKit/537.36 (KHTML, like Gecko) Chrome/46.0.2490.86 Safari/537.36","abstracts":"content":["#name":"abstract","$":"xmlns:ce":true,"class":"author","id":"aep-abstract-id10","$$":["#name":"abstract-sec","$":"id":"aep-abstract-sec-id11","$$":["#name":"simple-para","$":"id":"spar0005","view":"all","_":"PubChem is a public repository of small molecules and their biological properties. Currently, it contains more than 25 million unique chemical structures and 90 million bioactivity outcomes associated with several thousand macromolecular targets. To address the potential utility of this public resource for drug discovery, we systematically summarized the protein targets in PubChem by function, 3D structure and biological pathway. Moreover, we analyzed the potency, selectivity and promiscuity of the bioactive compounds identified for these biological targets, including the chemical probes generated by the NIH Molecular Libraries Program. As a public resource, PubChem lowers the barrier for researchers to advance the development of chemical tools for modulating biological processes and drug candidates for disease treatments."]]],"floats":[],"footnotes":[],"attachments":[],"biographies":,"combinedContentItems":,"experiments":,"rawtext":"","authors":"content":["#name":"author-group","$":"xmlns:ce":true,"$$":["#name":"author","$":"id":"aep-author-id5","$$":["#name":"given-name","_":"Qingliang","#name":"surname","_":"Li"],"#name":"author","$":"id":"aep-author-id6","$$":["#name":"given-name","_":"Tiejun","#name":"surname","_":"Cheng"],"#name":"author","$":"id":"aep-author-id7","$$":["#name":"given-name","_":"Yanli","#name":"surname","_":"Wang","#name":"cross-ref","$":"refid":"cor0005","$$":["#name":"sup","$":"loc":"post","_":"⁎"],"#name":"e-address","$":"type":"email","_":"ywang@ncbi.nlm.nih.gov"],"#name":"author","$":"id":"aep-author-id8","$$":["#name":"given-name","_":"Stephen H.","#name":"surname","_":"Bryant","#name":"cross-ref","$":"refid":"cor0005","$$":["#name":"sup","$":"loc":"post","_":"⁎"],"#name":"e-address","$":"type":"email","_":"bryant@ncbi.nlm.nih.gov"],"#name":"affiliation","$":"id":"aep-affiliation-id9","$$":["#name":"textfn","_":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894, USA"],"#name":"correspondence","$":"id":"cor0005","$$":["#name":"label","_":"⁎","#name":"text","$$":["#name":"italic","_":"Corresponding authors","#name":"__text__","_":":."]]]],"floats":[],"footnotes":[],"affiliations":"aep-affiliation-id9":"#name":"affiliation","$":"id":"aep-affiliation-id9","$$":["#name":"textfn","_":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894, USA"],"correspondences":"cor0005":"#name":"correspondence","$":"id":"cor0005","$$":["#name":"label","_":"⁎","#name":"text","$$":["#name":"italic","_":"Corresponding authors","#name":"__text__","_":":."]],"attachments":[],"scopusAuthorIds":,"articles":,"body":,"exam":,"article":"publication-content":"noElsevierLogo":false,"imprintPublisher":"displayName":"Elsevier Current Trends","id":"88","isSpecialIssue":false,"isSampleIssue":false,"transactionsBlocked":false,"publicationOpenAccess":"oaStatus":"","oaArticleCount":122,"openArchiveStatus":false,"openArchiveArticleCount":0,"openAccessStartDate":"","oaAllowsAuthorPaid":true,"issue-cover":"attachment":["attachment-eid":"1-s2.0-S1359644610X00125-cov200h.gif","file-basename":"cov200h","extension":"gif","filename":"cov200h.gif","ucs-locator":["https://s3.amazonaws.com/prod-ucs-content-store-us-east/content/pii:S1359644610X00125/cover/DOWNSAMPLED200/image/gif/f7ed5179815b043292cf7574feb65058/cov200h.gif","https://s3-eu-west-1.amazonaws.com/prod-ucs-content-store-eu-west/content/pii:S1359644610X00125/cover/DOWNSAMPLED200/image/gif/f7ed5179815b043292cf7574feb65058/cov200h.gif"],"attachment-type":"IMAGE-COVER-H200","filesize":"19099","pixel-height":"200","pixel-width":"155","attachment-eid":"1-s2.0-S1359644610X00125-cov150h.gif","file-basename":"cov150h","extension":"gif","filename":"cov150h.gif","ucs-locator":["https://s3.amazonaws.com/prod-ucs-content-store-us-east/content/pii:S1359644610X00125/cover/DOWNSAMPLED/image/gif/82200524bd42372880d916a17f65b424/cov150h.gif","https://s3-eu-west-1.amazonaws.com/prod-ucs-content-store-eu-west/content/pii:S1359644610X00125/cover/DOWNSAMPLED/image/gif/82200524bd42372880d916a17f65b424/cov150h.gif"],"attachment-type":"IMAGE-COVER-H150","filesize":"11500","pixel-height":"150","pixel-width":"116"],"smallCoverUrl":"https://ars.els-cdn.com/content/image/S13596446.gif","title":"drug-discovery-today","contentTypeCode":"JL","sourceOpenAccess":false,"publicationCoverImageUrl":"https://ars.els-cdn.com/content/image/1-s2.0-S1359644610X00125-cov150h.gif","pii":"S1359644610007737","dates":"Available online":"21 October 2010","Revised":[],"Publication date":"1 December 2010","access":"openArchive":false,"openAccess":false,"crawlerInformation":"canCrawlPDFContent":false,"isCrawler":false,"document-references":0,"accessOptions":"purchaseSection":"link":"/getaccess/pii/S1359644610007737","linkText":"parameters":[],"key":"purchase_message_no_remote_access","accessHeader":"parameters":[],"key":"access_header_no_remote_access","outwardLinksSection":"linkingHubUrl":"https://linkinghub.elsevier.com/retrieve/pii/S1359644610007737?showall=true","outwardLinksRequestData":"%7B%22transID%22%3A%22arp-f51d4535-ecde-47b0-8c0c-c9d3b1638485%22%2C%22pageMetaData%22%3A%7B%22pii%22%3A%22S1359644610007737%22%2C%22eid%22%3A%221-s2.0-S1359644610007737%22%2C%22cid%22%3A%22271275%22%7D%7D","checkAccessSection":"message":"parameters":[],"key":"check_access_message_no_remote_access","analyticsMetadata":"accountId":"228598","accountName":"ScienceDirect Guests","loginStatus":"anonymous","userId":"12975512","cid":"271275","content-family":"serial","copyright-line":"Published by Elsevier Ltd.","cover-date-years":["2010"],"cover-date-start":"2010-12-01","cover-date-text":"December 2010","document-subtype":"rev","document-type":"article","eid":"1-s2.0-S1359644610007737","doi":"10.1016/j.drudis.2010.10.003","first-fp":"1052","hub-eid":"1-s2.0-S1359644610X00125","issuePii":"S1359644610X00125","iss-first":"23","iss-last":"24","item-weight":"FULL-TEXT","language":"en","last-lp":"1057","last-author":"#name":"last-author","$":"xmlns:dm":true,"$$":["#name":"author","$":"xmlns:ce":true,"id":"aep-author-id8","$$":["#name":"given-name","_":"Stephen H.","#name":"surname","_":"Bryant","#name":"cross-ref","$":"refid":"cor0005","$$":["#name":"sup","$":"loc":"post","_":"⁎"],"#name":"e-address","$":"type":"email","_":"bryant@ncbi.nlm.nih.gov"]],"normalized-first-auth-initial":"Q","normalized-first-auth-surname":"LI","pages":["last-page":"1057","first-page":"1052"],"srctitle":"Drug Discovery Today","timestamp":"2015-05-15T05:43:12.588058-04:00","title":"content":["#name":"dochead","$":"xmlns:ce":true,"$$":["#name":"textfn","_":"Review","#name":"dochead","$$":["#name":"textfn","_":"Post screen"]],"#name":"title","$":"xmlns:ce":true,"_":"PubChem as a public resource for drug discovery"],"floats":[],"footnotes":[],"attachments":[],"vol-first":"15","vol-iss-suppl-text":"Volume 15, Issues 23–24","userSettings":"forceAbstract":false,"creditCardPurchaseAllowed":true,"blockFullTextForAnonymousAccess":false,"disableWholeIssueDownload":false,"preventTransactionalAccess":false,"preventDocumentDelivery":true,"contentType":"JL","crossmark":false,"issn":"13596446","issn-primary-formatted":"1359-6446","useEnhancedReader":false,"isCorpReq":false,"indexTag":true,"volRange":"15","issRange":"23-24","ssoUrls":["//acw.scopus.com/SSOCore/update?acw=733db6a28c06804ebe6a88709970a961195bgxrqa%7C%24%7C79D341FBE23A8FBD787613B7C71D1BBCD61AE1D9FC53168E3990DF9F2DFF455F982F2247C2698D70348C87A3E40AE4CABB68408941C612273FBA44D1BD4E4F2EB0469A67597464825D387A21AFA2E514&utt=b0b362e42bf0a61a0c80765b1f3db3dc3178a52","//acw.evise.com/SSOCore/update?acw=733db6a28c06804ebe6a88709970a961195bgxrqa%7C%24%7C79D341FBE23A8FBD787613B7C71D1BBCD61AE1D9FC53168E3990DF9F2DFF455F982F2247C2698D70348C87A3E40AE4CABB68408941C612273FBA44D1BD4E4F2EB0469A67597464825D387A21AFA2E514&utt=b0b362e42bf0a61a0c80765b1f3db3dc3178a52","//acw.sciencedirect.com/SSOCore/update?acw=733db6a28c06804ebe6a88709970a961195bgxrqa%7C%24%7C79D341FBE23A8FBD787613B7C71D1BBCD61AE1D9FC53168E3990DF9F2DFF455F982F2247C2698D70348C87A3E40AE4CABB68408941C612273FBA44D1BD4E4F2EB0469A67597464825D387A21AFA2E514&utt=b0b362e42bf0a61a0c80765b1f3db3dc3178a52","//acw.elsevier.com/SSOCore/update?acw=733db6a28c06804ebe6a88709970a961195bgxrqa%7C%24%7C79D341FBE23A8FBD787613B7C71D1BBCD61AE1D9FC53168E3990DF9F2DFF455F982F2247C2698D70348C87A3E40AE4CABB68408941C612273FBA44D1BD4E4F2EB0469A67597464825D387A21AFA2E514&utt=b0b362e42bf0a61a0c80765b1f3db3dc3178a52"],"freeHtmlGiven":false,"userProfile":"departmentName":"ScienceDirect Guests","accessType":"GUEST","accountId":"228598","webUserId":"12975512","accountName":"ScienceDirect Guests","departmentId":"291352","userType":"NORMAL","hasMultipleOrganizations":false,"entitlementReason":"unsubscribed","articleEntitlement":733db6a28c06804ebe6a88709970a961195bgxrqa,SSO,"aipType":"none","hasChorus":false,"downloadFullIssue":false,"headerConfig":"helpUrl":"https://service.elsevier.com/app/home/supporthub/sciencedirect/","contactUrl":"https://service.elsevier.com/app/contact/supporthub/sciencedirect/","userName":"","userEmail":"","orgName":"ScienceDirect Guests","webUserId":"12975512","libraryBanner":,"shib_regUrl":"","tick_regUrl":"","recentInstitutions":[],"canActivatePersonalization":false,"hasMultiOrg":false,"userType":"GUEST","allowCart":true,"environment":"prod","self-archiving":,"titleString":"PubChem as a public resource for drug discovery","onAbstractWhitelist":false,"isAbstract":false,"isContentVisible":false,"ajaxLinks":"citingArticles":true,"referredToBy":true,"toc":true,"recommendations":true,"specialIssueArticles":,"recommendations":,"entitledRecommendations":"openOnPageLoad":false,"isOpen":false,"articles":[],"selected":[],"currentPage":1,"totalPages":1,"citingArticles":,"workspace":"isOpen":false,"crossMark":"isOpen":false,"userIdentity":,"refersTo":,"referredToBy":,"downloadIssue":"openOnPageLoad":false,"isOpen":false,"articles":[],"selected":[],"references":,"referenceLinks":"internal":,"external":,"glossary":,"relatedContent":"isModal":false,"isOpenSpecialIssueArticles":false,"isOpenRecommendations":true,"isOpenCitingArticles":false,"citingArticles":[false,false,false],"recommendations":[false,false,false,false,false,false],"specialIssueArticles":[false,false,false],"banner":"expanded":false,"transientError":"isOpen":false,"tableOfContents":"showEntitledTocLinks":false,"chapters":"toc":[],"isLoading":false,"enrichedContent":"tableOfContents":false,"researchData":"hasResearchData":false,"dataProfile":,"openData":,"mendeleyData":,"databaseLinking":,"geospatialData":"attachments":[],"interactiveCaseInsights":,"virtualMicroscope":,"metrics":"isOpen":true,"signOut":"isOpen":false,"issueNavigation":"previous":,"next":,"tail":,"linkingHubLinks":[],"signInFromEmail":"isOpen":false,"clinicalKey":,"accessOptions":,"changeViewLinks":"showFullTextLink":false,"showAbstractLink":false

window.lightningjs||function(c)function g(b,d)function()var i=window,h=document,j=b,g=h.location.protocol,l="load",k=0;(function()function b()a.P(l);a.w=1;c[j]("_load")c[j]=function();var a=c[j]._=;a.fh=;a.eh=;a.ph=;a.l=d?d.replace(/^///,(g=="https:"?g:"http:")+"//"):d;a.p=0:+new Date;a.P=function(b)a.p[b]=new Date-a.p[0];a.w&&b();i.addEventListener?i.addEventListener(l,b,!1):i.attachEvent("on"+l,b);var q=function()function b()return[" "].join("")var c="body",e=h[c];if(!e)return setTimeout(q,100);a.P(1);var d="appendChild",g="createElement",i="src",k=h[g]("div"),l=k[d](h[g]("div")),f=h[g]("iframe"),n="document",p;k.style.display="none";e.insertBefore(k,e.firstChild).id=o+"-"+j;f.frameBorder="0";f.id=o+"-frame-"+j;/MSIE[ ]+6/.test(navigator.userAgent)&&(f[i]="javascript:false");f.allowTransparency="true";l[d](f);tryf.contentWindow[n].open()catch(s)a.domain=h.domain,p="javascript:var d="+n+".open();d.domain='"+h.domain+"';",f[i]=p+"void(0);"tryvar r=f.contentWindow[n];r.write(b());r.close()catch(t)f[i]=p+'d.write("'+b().replace(/"/g,String.fromCharCode(92)+'"')+'");d.close();'a.P(2);a.l&&setTimeout(q,0))()();c[b].lv="1";return c[b]var o="lightningjs",k=window[o]=g(o);k.require=g;k.modules=c();
window.usabilla_live = lightningjs.require("usabilla_live", "https://w.usabilla.com/eb1c14a91932.js");
var customData = ;

if(window.pageData && pageData.content && pageData.content[0])
customData.entitlementType = pageData.content[0].entitlementType;

if(window.pageData && pageData.visitor)
customData.accessType = pageData.visitor.accessType;
customData.accountId = pageData.visitor.accountId;
customData.loginStatus = pageData.visitor.loginStatus;

usabilla_live("data", "custom": customData );

MathJax.Hub.Config(
displayAlign: 'left',
"fast-preview":
disabled: true
,
CommonHTML: linebreaks: automatic: true ,
PreviewHTML: linebreaks: automatic: true ,
'HTML-CSS': linebreaks: automatic: true ,
SVG:
scale: 90,
linebreaks: automatic: true

);

Popular posts from this blog

How to make RAID controller rescan devices The 2019 Stack Overflow Developer Survey Results Are InLSI MegaRAID SAS 9261-8i: Disk isn't recognized after replacementHow to monitor the hard disk status behind Dell PERC H710 Raid Controller with CentOS 6?LSI MegaRAID - Recreate missing RAID 1 arrayext. 2-bay USB-Drive with RAID: btrfs RAID vs built-in RAIDInvalid SAS topologyDoes enabling JBOD mode on LSI based controllers affect existing logical disks/arrays?Why is there a shift between the WWN reported from the controller and the Linux system?Optimal RAID 6+0 Setup for 40+ 4TB DisksAccidental SAS cable removal

Free operad over a monoid object The 2019 Stack Overflow Developer Survey Results Are InAn interpretation of this construction giving an operad from a bialgebra?What is the free monoidal category generated by a monoid?Unitalization internal to monoidal categoriesCorrespondence between operads and $infty$-operads with one objectCorrespondence between operads and monads requires tensor distribute over coproduct?understanding the definition of $infty$-operad of module objectsReference for “multi-monoidal categories”When is a quasicategory over $N(Delta)^op$ a planar $infty$-operad?An interpretation of this construction giving an operad from a bialgebra?$H$-space structure on coloured algebrasTwo monoidal structures and copowering

Европско првенство у одбојци за жене 2013. Садржај Градови домаћини Квалификације Први круг Завршница Коначан пласман Награде Састави победничкх екипа Спољашње везе Мени за навигацијуДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиДетаљиууууМедијиПодациЗванични сајт првенствауу