| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| 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 |
| 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 |
| "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 | "Estimation of Charge Carrier Mobility in Amorphous Organic Materials Using Percolation Corrected Random-Walk Model" Evansa, D.R.; Kwak, H.S.; Giesen, D.J.; Goldberg, G.; Halls, M.D.; Oh-ee, M., Organic Electronics, 2016, 29, 50-56 | Desmond, MS Jaguar | 2016 |
| ö | "OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins" Harder, E.; Damm, W.; Maple, J.; Wu, C.; Reboul, M.; Xiang, J.Y.; Wang, L.; Lupyan, D.; Dahlgren, M.K.; Knight, J.L.; Kaus, J.W.; Cerutti, D.S.; Krilov, G.; Jorgensen, W.L.; Abel, R.; Friesner, R.A., J. Chem. Theory Comput., 2016, 2 (1), 281–296 | FEP+, OPLS3e | 2016 |
| "Towards Understanding the Unbound State of Drug Compounds: Implications for the Intramolecular Reorganization Energy Upon Binding" Foloppe, N.; Chen, I;, Bioorg. Med. Chem., 2016, (16), 30172-9 | Desmond, MacroModel | 2016 |
ö indicates papers (co)authored by Schrödinger scientist(s).