Practical Fragments

This blog is meant to allow Fragment-based Drug Design Practitioners to get together and discuss NON-CONFIDENTIAL issues regarding fragments.

Showing posts with label free energy. Show all posts
Showing posts with label free energy. Show all posts
30 May 2011

Perverse trade-offs: the maximal enthalpy of ligands

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Most readers of this blog are familiar with the concept of ligand efficiency: LE = (free energy of ligand binding) / (number of heavy atom...
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16 February 2011

Looks can be deceiving: Getting misled by crystal structures – part 3

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It’s been a while since we’ve touched on some of the hazards of interpreting crystal structures (see here , here , and here ). In a recent i...
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