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