Journal article Open Access

The rise of deep learning in drug discovery

Hongming, Chen; Engkvist, Ola; Wang, Yinhai; Olivecrona, Marcus; Blaschke, Thomas


DCAT Export

<?xml version='1.0' encoding='utf-8'?>
<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:adms="http://www.w3.org/ns/adms#" xmlns:cnt="http://www.w3.org/2011/content#" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dct="http://purl.org/dc/terms/" xmlns:dctype="http://purl.org/dc/dcmitype/" xmlns:dcat="http://www.w3.org/ns/dcat#" xmlns:duv="http://www.w3.org/ns/duv#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:frapo="http://purl.org/cerif/frapo/" xmlns:geo="http://www.w3.org/2003/01/geo/wgs84_pos#" xmlns:gsp="http://www.opengis.net/ont/geosparql#" xmlns:locn="http://www.w3.org/ns/locn#" xmlns:org="http://www.w3.org/ns/org#" xmlns:owl="http://www.w3.org/2002/07/owl#" xmlns:prov="http://www.w3.org/ns/prov#" xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#" xmlns:schema="http://schema.org/" xmlns:skos="http://www.w3.org/2004/02/skos/core#" xmlns:vcard="http://www.w3.org/2006/vcard/ns#" xmlns:wdrs="http://www.w3.org/2007/05/powder-s#">
  <rdf:Description rdf:about="https://zenodo.org/record/1175821">
    <rdf:type rdf:resource="http://www.w3.org/ns/dcat#Dataset"/>
    <dct:type rdf:resource="http://purl.org/dc/dcmitype/Text"/>
    <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://zenodo.org/record/1175821</dct:identifier>
    <foaf:page rdf:resource="https://zenodo.org/record/1175821"/>
    <dct:creator>
      <rdf:Description>
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Hongming, Chen</foaf:name>
        <foaf:givenName>Chen</foaf:givenName>
        <foaf:familyName>Hongming</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Hit Discovery, Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&amp;D Gothenburg, Mölndal 43183, Sweden</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description>
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Engkvist, Ola</foaf:name>
        <foaf:givenName>Ola</foaf:givenName>
        <foaf:familyName>Engkvist</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Hit Discovery, Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&amp;D Gothenburg, Mölndal 43183, Sweden</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description>
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Wang, Yinhai</foaf:name>
        <foaf:givenName>Yinhai</foaf:givenName>
        <foaf:familyName>Wang</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Quantitative Biology, Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca, Unit 310, Cambridge Science Park, Milton Road, Cambridge CB4 0WG, UK</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description>
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Olivecrona, Marcus</foaf:name>
        <foaf:givenName>Marcus</foaf:givenName>
        <foaf:familyName>Olivecrona</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Hit Discovery, Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&amp;D Gothenburg, Mölndal 43183, Sweden</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description>
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Blaschke, Thomas</foaf:name>
        <foaf:givenName>Thomas</foaf:givenName>
        <foaf:familyName>Blaschke</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Hit Discovery, Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&amp;D Gothenburg, Mölndal 43183, Sweden</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:title>The rise of deep learning in drug discovery</dct:title>
    <dct:publisher>
      <foaf:Agent>
        <foaf:name>Zenodo</foaf:name>
      </foaf:Agent>
    </dct:publisher>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2018</dct:issued>
    <frapo:isFundedBy rdf:resource="info:eu-repo/grantAgreement/EC/H2020/676434/"/>
    <schema:funder>
      <foaf:Organization>
        <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">10.13039/501100000780</dct:identifier>
        <foaf:name>European Commission</foaf:name>
      </foaf:Organization>
    </schema:funder>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2018-01-31</dct:issued>
    <dct:language rdf:resource="http://publications.europa.eu/resource/authority/language/ENG"/>
    <owl:sameAs rdf:resource="https://zenodo.org/record/1175821"/>
    <adms:identifier>
      <adms:Identifier>
        <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://zenodo.org/record/1175821</skos:notation>
      </adms:Identifier>
    </adms:identifier>
    <owl:sameAs rdf:resource="https://doi.org/10.1016/j.drudis.2018.01.039"/>
    <dct:isPartOf rdf:resource="https://zenodo.org/communities/bigchem"/>
    <dct:description>&lt;p&gt;Over the past decade, deep learning has achieved remarkable success in various artificial intelligence research areas. Evolved from the previous research on artificial neural networks, this technology has shown superior performance to other machine learning algorithms in areas such as image and voice recognition, natural language processing, among others. The first wave of applications of deep learning in pharmaceutical research has emerged in recent years, and its utility has gone beyond bioactivity predictions and has shown promise in addressing diverse problems in drug discovery. Examples will be discussed covering bioactivity prediction, &lt;em&gt;de novo&lt;/em&gt; molecular design, synthesis prediction and biological image analysis.&lt;/p&gt;</dct:description>
    <dct:accessRights rdf:resource="http://publications.europa.eu/resource/authority/access-right/PUBLIC"/>
    <dct:accessRights>
      <dct:RightsStatement rdf:about="info:eu-repo/semantics/openAccess">
        <rdfs:label>Open Access</rdfs:label>
      </dct:RightsStatement>
    </dct:accessRights>
    <dcat:distribution>
      <dcat:Distribution>
        <dct:license rdf:resource="http://creativecommons.org/licenses/by/4.0/legalcode"/>
        <dcat:accessURL rdf:resource="https://zenodo.org/record/1175821"/>
      </dcat:Distribution>
    </dcat:distribution>
  </rdf:Description>
  <foaf:Project rdf:about="info:eu-repo/grantAgreement/EC/H2020/676434/">
    <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">676434</dct:identifier>
    <dct:title>Big Data in Chemistry</dct:title>
    <frapo:isAwardedBy>
      <foaf:Organization>
        <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">10.13039/501100000780</dct:identifier>
        <foaf:name>European Commission</foaf:name>
      </foaf:Organization>
    </frapo:isAwardedBy>
  </foaf:Project>
</rdf:RDF>
217
217
views
downloads
Views 217
Downloads 217
Data volume 318.0 MB
Unique views 196
Unique downloads 199

Share

Cite as