Thermodynamic Proxies to Compensate for Biases in Drug Discovery Methods

  • Sean Ekins, Nadia K. Litterman, Christopher A. Lipinski, Barry A. Bunin
  • Pharmaceutical Research, August 2015, Springer Science + Business Media
  • DOI: 10.1007/s11095-015-1779-y

simple proxies for enthalpy and entropy

What is it about?

We applied simple rules including hydrogen bond acceptors and donors for calculating thermodynamic terms to several datasets. We assessed kinase, FDA approved drugs, Mtb HTS and structure -based datasets, etc. Penthalpy differed between HTS hits and structure-based hits.

Why is it important?

Simple proxies could be useful in drug discovery to help assess selectivity and activity and point researchers to properties that may be important for design.


Dr Sean Ekins
Collaborations in Chemistry

What struck me about this work was the underlying simplicity. For some it may be too simple. We assessed many different datasets so we hope this will trigger more studies and work in this area.

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The following have contributed to this page: Dr Sean Ekins and Dr Christopher A Lipinski