Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery
- Author(s): Fraser, James
- Shoichet, Brian
- Fischer, M
- Coleman, RG
- Fraser, JS
- Shoichet, BK
- et al.
Published Web Locationhttp://europepmc.org/articles/PMC4144196?pdf=render
Proteins fluctuate between alternative conformations, which presents a challenge for ligand discovery because such flexibility is difficult to treat computationally owing to problems with conformational sampling and energy weighting. Here we describe a fle
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