High end GPCR design: crafted ligand design and druggability analysis using protein structure, lipophilic hotspots and explicit water networks
Author:
Publisher
Springer Science and Business Media LLC
Subject
General Medicine
Link
http://link.springer.com/content/pdf/10.1186/2193-9616-1-23.pdf
Reference40 articles.
1. Abel R, Salam NK, Shelley J, Farid R, Friesner RA, Sherman W: Contribution of Explicit Solvent Effects to the Binding Affinity of Small-Molecule Inhibitors in Blood Coagulation Factor Serine Proteases. ChemMedChem 2011, 6: 1049–1066. 10.1002/cmdc.201000533
2. Ballesteros JA, Weinstein H, Stuart CS: Methods in Neurosciences. Academic, New York; 1995:366–428.
3. Barducci A, Bussi G, Parrinello M: Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method. Physical review letters 2008, 100: 020603.
4. Baroni M, Cruciani G, Sciabola S, Perruccio F, Mason JS: A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands and Proteins (FLAP): Theory and Application. J Chem Inf Model 2007, 47: 279–294. 10.1021/ci600253e
5. Berendsen HJ, Postma JP, van Gunsteren WF, DiNola ARHJ, Haak JR: Molecular Dynamics With Coupling to an External Bath. J Chem Phys 1984, 81: 3684. 10.1063/1.448118
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