YEARS

2013-2015

AUTHORS

Andrew Lee Hopkins, Ross King

TITLE

Learning to learn how to design drugs

ABSTRACT

A key step in developing a new drug is to learn quantitative structure activity relationships (QSARs). These are mathematical functions that predict how well chemical compounds will act as drugs. QSARs are used to guide the synthesis of new drugs. The current situation is: 1) There is a vast range of approaches to learning QSARs. 2) It is clear from theory and practice that the best QSAR approach depends on the type of problem. 3) Currently the QSAR scientist has little to guide her/him on which QSAR approach to choose for a specific problem. We therefore propose to make a step-change in QSAR research. We will utilise newly available public domain chemoinformatic databases, and in-house datasets, to systematically run extensive comparative QSAR experiments. We will then generalise these results to learn which target-type/ compound-type/ compound-representation /learning-method combinations work best together. We do not propose to develop any new QSAR method. Rather, we will learn how to better apply existing QSAR methods. This approach is called "meta-learning", using machine learning to learn about QSAR leaning. We will make the knowledge we learn publically available to guide and improve future QSAR learning.

FUNDED PUBLICATIONS

  • Cheaper faster drug development validated by the repositioning of drugs against neglected tropical diseases.
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    21 TRIPLES      17 PREDICATES      22 URIs      10 LITERALS

    Subject Predicate Object
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    2 sg:endYear 2015
    3 sg:fundingAmount 401412.0
    4 sg:fundingCurrency GBP
    5 sg:hasContribution contributions:07b9d7fe38423354b94271a4392f2ebd
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    9 sg:hasFundedPublication articles:188684aa2b0efc365a4f886a3a236494
    10 articles:5b85d762c550e12a1d8296e3c778c96b
    11 sg:hasFundingOrganization grid-institutes:grid.421091.f
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    13 sg:language English
    14 sg:license http://scigraph.springernature.com/explorer/license/
    15 Contains UK public sector information licensed under the Open Government Licence v2.0 (http://www.nationalarchives.gov.uk/doc/open-government-licence/version/2/).
    16 sg:scigraphId 65792dd233a2e8cb58e436a08f0f9823
    17 sg:startYear 2013
    18 sg:title Learning to learn how to design drugs
    19 sg:webpage http://gtr.rcuk.ac.uk/project/C6E71579-E632-4B9E-84C3-1F5F706422B2
    20 rdf:type sg:Grant
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