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Medicinal Chemistry Core - Director: Nathanael Gray, PhD

Medicinal Chemistry Core
DIRECTOR: NATHANAEL GRAY, PHD

Resources

Useful references:

1) Chemical probes.  A good chemical probe should be potent and selective. Many widely-used, commercially available probe molecules are not, or suffer from other limitations.

    The promise and peril of chemical probes. Nat Chem Bio, 2015, 11, 536.
   The art of the chemical probe. Nat Chem Bio, 2010, 6, 159.



2) Academic drug discovery.  Useful review discussing various issues in academic drug discovery:

    Mitigating risk in academic preclinical drug discovery. Nat Rev Drug Disc, 2015, 14, 279.


3) High-throughput screening.  Many compounds are falsely identified as active during the screening of compound collections. Several different mechanisms can cause problems, including compound reactivity, redox-active molecules, and the ability to form aggregates. A number of series are routinely reported as "active" against a variety of target classes, have been labeled  PAINS (pan-assay interference compounds), and described as "polluting the scientific literature". An awareness of these issues can be valuable.

    Learning from our mistakes: The 'unknown knowns' in fragment screening. Bioorg Med Chem Lett, 2013, 23, 2844.
    Screening-based translation of public research encounters painful problems. ACS Med Chem Lett, 2015, 6, 229.
    New substructure filters for removal of PAINS from screening libraries and for their exclusion in bioassays. J Med Chem 2010, 53, 2719.

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