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  1. Article ; Online: Exploring Novel Biologically-Relevant Chemical Space Through Artificial Intelligence

    Katharine K. Duncan / Dobrila D. Rudnicki / Christopher P. Austin / Danilo A. Tagle

    Frontiers in Robotics and AI, Vol

    The NCATS ASPIRE Program

    2020  Volume 6

    Abstract: In recent years, artificial intelligence (AI)/machine learning (ML; a subset of AI) have become increasingly important to the biomedical research community. These technologies, coupled to big data and cheminformatics, have tremendous potential to improve ...

    Abstract In recent years, artificial intelligence (AI)/machine learning (ML; a subset of AI) have become increasingly important to the biomedical research community. These technologies, coupled to big data and cheminformatics, have tremendous potential to improve the design of novel therapeutics and to provide safe and effective drugs to patients. A National Center for Advancing Translational Sciences (NCATS) program called A Specialized Platform for Innovative Research Exploration (ASPIRE) leverages advances in AI/ML, automated synthetic chemistry, and high-throughput biology, and seeks to enable translation and drug development by catalyzing exploration of biologically active chemical space. Here we discuss the opportunities and challenges surrounding the application of AI/ML to the exploration of novel biologically relevant chemical space as part of ASPIRE.
    Keywords artificial intelligence ; machine learning ; drug discovery ; pharmaceutical development ; biomedical research ; cheminformatics ; Mechanical engineering and machinery ; TJ1-1570 ; Electronic computers. Computer science ; QA75.5-76.95
    Subject code 670
    Language English
    Publishing date 2020-01-01T00:00:00Z
    Publisher Frontiers Media S.A.
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: 8-epi-Salvinorin B

    Thomas A. Munro / Katharine K. Duncan / Richard J. Staples / Wei Xu / Lee-Yuan Liu-Chen / Cécile Béguin / William A. Carlezon Jr. / Bruce M. Cohen

    Beilstein Journal of Organic Chemistry, Vol 3, Iss 1, p

    crystal structure and affinity at the κ opioid receptor

    2007  Volume 1

    Abstract: There have been many reports of epimerization of salvinorins at C-8 under basic conditions, but little evidence has been presented to establish the structure of these compounds. We report here the first crystal structure of an 8-epi-salvinorin or ... ...

    Abstract There have been many reports of epimerization of salvinorins at C-8 under basic conditions, but little evidence has been presented to establish the structure of these compounds. We report here the first crystal structure of an 8-epi-salvinorin or derivative: the title compound, 2b. The lactone adopts a boat conformation with the furan equatorial. Several lines of evidence suggest that epimerization proceeds via enolization of the lactone rather than a previously proposed indirect mechanism. Consistent with the general trend in related compounds, the title compound showed lower affinity at the kappa opioid receptor than the natural epimer salvinorin B (2a). The related 8-epi-acid 4b showed no affinity.
    Keywords Science ; Q ; Organic chemistry ; QD241-441
    Language English
    Publishing date 2007-01-01T00:00:00Z
    Publisher Beilstein-Institut
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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