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      Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models

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        1 , * , 2 , 3
      PLoS Computational Biology
      Public Library of Science

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          Abstract

          When we look at the rapid growth of scientific databases on the Internet in the past decade, we tend to take the accessibility and provenance of the data for granted. As we see a future of increased database integration, the licensing of the data may be a hurdle that hampers progress and usability. We have formulated four rules for licensing data for open drug discovery, which we propose as a starting point for consideration by databases and for their ultimate adoption. This work could also be extended to the computational models derived from such data. We suggest that scientists in the future will need to consider data licensing before they embark upon re-using such content in databases they construct themselves.

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          Most cited references11

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          Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research.

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            ACToR--Aggregated Computational Toxicology Resource.

            ACToR (Aggregated Computational Toxicology Resource) is a database and set of software applications that bring into one central location many types and sources of data on environmental chemicals. Currently, the ACToR chemical database contains information on chemical structure, in vitro bioassays and in vivo toxicology assays derived from more than 150 sources including the U.S. Environmental Protection Agency (EPA), Centers for Disease Control (CDC), U.S. Food and Drug Administration (FDA), National Institutes of Health (NIH), state agencies, corresponding government agencies in Canada, Europe and Japan, universities, the World Health Organization (WHO) and non-governmental organizations (NGOs). At the EPA National Center for Computational Toxicology, ACToR helps manage large data sets being used in a high-throughput environmental chemical screening and prioritization program called ToxCast.
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              Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

              In recent years there has been a dramatic increase in the number of freely accessible online databases serving the chemistry community. The internet provides chemistry data that can be used for data-mining, for computer models, and integration into systems to aid drug discovery. There is however a responsibility to ensure that the data are high quality to ensure that time is not wasted in erroneous searches, that models are underpinned by accurate data and that improved discoverability of online resources is not marred by incorrect data. In this article we provide an overview of some of the experiences of the authors using online chemical compound databases, critique the approaches taken to assemble data and we suggest approaches to deliver definitive reference data sources. Copyright © 2012 Elsevier Ltd. All rights reserved.
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                Author and article information

                Contributors
                Role: Editor
                Journal
                PLoS Comput Biol
                PLoS Comput. Biol
                plos
                ploscomp
                PLoS Computational Biology
                Public Library of Science (San Francisco, USA )
                1553-734X
                1553-7358
                September 2012
                September 2012
                27 September 2012
                : 8
                : 9
                : e1002706
                Affiliations
                [1 ]Royal Society of Chemistry, Wake Forest, North Carolina, United States of America
                [2 ]Consent to Research, Oakland, California, United States of America
                [3 ]Collaborations in Chemistry, Fuquay-Varina, North Carolina, United States of America
                University of California San Diego, United States of America
                Author notes

                Sean Ekins consults for Collaborative Drug Discovery, Inc. and is on the Board of Directors of the Pistoia Alliance. Antony J. Williams is employed by The Royal Society of Chemistry, which hosts the ChemSpider database discussed in this article. John Wilbanks consults for and sits on the Board of Directors at Sage Bionetworks, which runs an open access database of genomic and health information.

                Article
                PCOMPBIOL-D-12-00677
                10.1371/journal.pcbi.1002706
                3459841
                23028298
                b89bdc33-346e-4117-9312-c8f8709f8d2f
                Copyright @ 2012

                This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

                History
                Page count
                Pages: 3
                Funding
                The authors received no specific funding for this article.
                Categories
                Perspective
                Biology
                Chemistry
                Computational Chemistry
                Computer Science
                Algorithms
                Computer Applications
                Information Technology
                Science Policy
                Research Funding
                Research Integrity
                Science Policy and Economics

                Quantitative & Systems biology
                Quantitative & Systems biology

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