Publications
| "Synthesis and characterization of phosphorescent isomeric iridium complexes with a rigid cyclometalating ligand" Wei, W.; Lima, S.A.M.; Djurovich, P.; Bossi, A.; Whited, M.; Thompson, M., Polyhedron, 2017, 140, 138-145 | MS Jaguar | 2017 | |
| ö | "Automated Transition State Search and Its Application to Diverse Types of Organic Reactions" Jacobson, L., Bochevarov, A., Watson, M., Hughes, T., Rinado, D., Ehrlich, S., Steinbrecher, T., Vaitheeswaran, S., Philipp, D., Halls, M., Friesner, R., J. Chem. Theory Comput., 2017, 13 (11), 5780–5797 | Jaguar, MS Jaguar | 2017 |
| "Exploring the enantiorecognition mechanism of Cinchona alkaloid-based zwitterionic chiral stationary phases and the basic trans-paroxetine enantiomers" Sardella, R.; Macchiarulo, A.; Urbinati, F.; Ianni, F.; Carotti, A.; Kohout, M.; Lindner, W.; Péter, A.; Ilisz, I., J. Sep. Sci., 2017, 41(6), 1199-1207 | Desmond | 2017 | |
| ö | "Advancing Drug Discovery through Enhanced Free Energy Calculations" Abel, R.; Wang, L.; Harder, E.D.; Berne, B.J.; Friesner, R.A., Acc. Chem. Res., 2017, 50, 1625-1632 | FEP+, OPLS3e | 2017 |
| ö | "Free Energy Calculation Guided Virtual Screening of Synthetically Feasible Ligand R-Group and Scaffold Modifications: An Emerging Paradigm for Lead Optimization" Abel, R.; Bhat, S., Annual Reports in Medicinal Chemistry, 2017, 50, 237 - 262 | FEP+ | 2017 |
| ö | "Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study" Keränen, H.; Pérez-Benit, L.; Ciordia, M.; Delgado, F.; Steinbrecher, T.B.; Oehlrich, D.; van Vlijmen, H.; Trabanco, A.A.; Tresadern, G., J. Chem. Theory Comput., 2017, 13, 1439-1453 | Desmond, Glide, Core Hopping, FEP+, OPLS3e | 2017 |
| "Relative binding affinity prediction of farnesoid X receptor in the D3R Grand Challenge 2 using FEP+" Schindler, C.; Rippmann, F.; Kuhn, D., J Comput Aided Mol Des, 2017, (32)1, 254-272 | Desmond, FEP+ | 2017 | |
| "Examining the Feasibility of Using Free Energy Perturbation (FEP+) in Predicting Protein Stability" Ford, M.C.; Babaoglu, K., J. Chem. Inf. Model., 2017, 57(6), 1276–1285 | Desmond, FEP+ | 2017 | |
| ö | "Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets" Yu, H. S.; Deng, Y.; Wu, Y.; Sindhikara, D.; Rask, A. R.; Kimura, T.; Abel, R.; Wang, L., J. Chem. Theory Comput., 2017, 13(12), 6290–6300 | FEP+ | 2017 |
| "Bitter or not? BitterPredict, a tool for predicting taste from chemical structure" Dagan-Wiener, A.; Nissim, I.; Ben Abu, N.; Borgonovo, G.; Bassoli, A.; Niv, M.Y., Scientific Reports, 2017, 7(12074), 12074 | Maestro, QikProp, Canvas, MS Jaguar | 2017 |
ö indicates papers (co)authored by Schrödinger scientist(s).