Carlson1999Method_jz

[Daniel-Ibarrola]

Carlson, Heather A, Kevin M Masukawa, and J Andrew McCammon. “Method for Including the Dynamic Fluctuations of a Protein in Computer-Aided Drug Design.” The Journal of Physical Chemistry A 103, no. 49 (1999): 10213–19.

Two dynamic pharmacophore models were created. One used methanol probe molecules in a molecular dynamics simulation to find the active site and pharmacophoric features like hydrogen bond donors and acceptors. The other model was created from two crystal structures of the target protein. Both models got better results than pharmacophores derived from static receptors.