Below are selected publications from 2011; please check here to cite the use of WaterMap

• •  ö  Shah, F.; Jiri, G.; Legac, J.; Shivakumar, D.; Sherman, W.; Rosenthal, P.; Avery, M., "Computer-aided drug design of falcipain inhibitors: Virtual screening, structure-activity relationships, hydration site thermodynamics, and reactivity analysis," J. Chem. Inf. Model., 2011, 52, 696-710
• •  ö  Beuming, T.; Che, Y.; Abel, R.; Kim, B.; Shanmugasundaram, V.; Sherman, W., "Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization," Proteins, 2011, 80, 871-83
• •  ö  Snyder. P.W.; Mecinovic, J.; Moustakas, D.; Thomas, S, III.; Harder, M.l.; Mack, E.; Lockett, M.; Héroux, A.; Sherman, W.; Whitesides, G., "Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase," PNAS, 2011, 108, 17889-17894
• •  ö  Abel, R.; Salam, N.K.; Shelley, J.; Farid, R.; Friesner, R.A.; Sherman, W. , "Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases," Chem Med Chem , 2011, 6, 1049-1066
• •  Charrier, J. D.; Miller, A.; Kay, D. P.; Brenchley, G.; Twin, H. C.; Collier, P. N.; Ramaya, S.; Keily, S. B.; Durrant, S. J.; Knegtel, R. M.; et. al. , "Discovery and structure-activity relationship of 3-aminopyrid-2-ones as potent and selective interleukin-2 inducible T-cell kinase (Itk) inhibitors," J. Med. Chem. 2011, 54, 2341-2350. , 2011, 54, 2341-2350
• •  Knegtel R. M. A.; Robinson, D. D. , "A role for hydration in interleukin-2 inducible T-cell kinase (Itk) selectivity," Mol. Inf. 2011, 30, 950–959., 2011, 30, 950–959
• •  Ohno, K.; Mori, K.; Orita, M.; Takeuchi, M. , "Computational Insights into Binding of Bisphosphates to Farnesyl Pyrophosphate Synthase," Curr. Med. Chem., 2011, 18, 220-233
• •  Pellicciari, R.; Camaioni, E.; Gilbert, A. M.; Macchiarulo, A.; Bikker, J. A.; Shah, F.; Bard, J.; Costantino, G.; Gioiello, A.; Robertson, G. M.; et. al. , "Discovery and characterization of novel potent PARP-1 inhibitors endowed with neuroprotective properties: From TIQ-A to HYDAMTIQ," Med. Chem. Commun., 2011, 2, 559-565
• •  ö  Wang, L.; Berne, B. J.; Friesner R. A., "Ligand binding to protein-binding pockets with wet and dry regions," Proc. Natl. Acad. Sci. U S A., 2011, 108, 1326-30

• ö indicates papers (co)authored by Schrödinger scientist(s).