Below are selected publications from all recent years; please check here to cite the use of QikProp

• •  Caporuscio, F.; Rastelli, G.; Imbriano, C.; Del Rio, A., "Structure-based design of potent aromatase inhibitors by high-throughput docking," J. Med. Chem., 2011, 54, 4006–4017
• •  Barreiro, G.; Guimaraes, C.R.W.; Tubert-Brohman, I.; Lyons, T.M.; Tirado-Rives, J.; Jorgensen, W.L., "Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring," J. Chem. Inf. Model., 2007, 47, 2416-2428
• •  Dzierba, C.; Tebben, A., Wilde, R.; Takvorian, A.; Rafalski, M.; Kasireddy-Polam, P.; Klaczkiewicz, J.D.; Pechulis, A.D.; Davis, A.L.; Sweet, M.P.; Woo, A.M.; Yang, Z.; Ebeltoft, S.M.; Molski, T.F.; Zhang, G.; Zaczek, R.C.; Trainor, G.L.; Combs, A.P.; Gil, "Dihydropyridopyrazinones and Dihydropteridinones as Corticotropin-Releasing Factor-1 Receptor Antagonists: Structure-Activity Relationships and Computational Modeling," J. Med. Chem., 2007, 50, 2269-2272
• •  Jorgensen, W.L.; Ruiz-Caro, J.; Tirado-Rives, J.; Basavapathruni, A.; Anderson, K.S.; Hamilton, A.D., "Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase," Bioorg. Med. Chem. Lett., 2006, 16, 663-667
• •  Werner, S.; Iyer, P.; Fodor, M.; Coleman, C.; Twining, L.; Mitasev, B.; Brummond, K.M., "Solution-Phase Synthesis of a Tricyclic Pyrrole-2-Carboxamide Discovery Library Applying a Stetter-Paal-Knorr Reaction Sequence," J. Comb. Chem., 2006, 8, 368-380
• •  Lu, J.; Crimin, K.; Goodwin, J.; Crivori, P.; Orrenius, C.; Xing, L.; Tandler, P.J.; Vidmar, T.J.; Amore, B.M.; Wilson, A.G.; Stouten, P.F.; Burton, P.S., "Inluence of Molecular Flexibility and Polar Surface Area Metrics on Oral Bioavailability in the Rat," J. Med. Chem., 2004, 47, 6104-6107
• •  Wang, D.; Wiest, O.; Helquist, P.; Lan-Hargest, H.; Wiech, N.L., "QSAR studies of PC-3 cell line inhibition activity of TSA and SAHA-like hydroxamic acids," Bioorg. Med. Chem. Lett., 2004, 14, 707-711
• •  Jensen, B.F.; Sørensen, M.D.; Kissmeyer, A.M.; Björkling, F.; Sonne, K.; Engelsen, S.B.; Nørgaard, L., "Prediction of in vitro metabolic stability of calcitriol analogs by QSAR," J. Comput. Aided Mol. Des., 2003, 17, 849-859
• •  Jorgensen, W.L.; Duffy, E.M., "Prediction of drug solubility from structure," Adv. Drug Deliv. Rev., 2002, 54, 355-366
• •  Duffy, E. M.; Jorgensen, W. L., "Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water," J. Am. Chem. Soc., 2000, 122, 2878-88

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