Dynamic undocking and the quasi-bound state as tools for drug discovery
2017
Structure-based drug design has generally focused on calculating binding free energies of protein–ligand complexes. It has now been shown that structural, rather than thermodynamic, stability — specifically, the work necessary to reach a quasi-bound state in which the ligand has just broken the most important contact with the receptor — can be calculated and used as a tool in virtual screening.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
38
References
41
Citations
NaN
KQI