| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| 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 | "Prediction of Protein-Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations" Clark, A.J.; Tiwary, P.; Borrelli, K.; Feng, S.; Miller, E.B.; Abel, R.; Friesner, R.A.; and Berne, B.J., J. Chem. Theory Comput., 2016, 12 (6), 2990–2998 | Induced Fit | 2016 |
| ö | "Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition" Leung, S. S. F., Sindhikara, D. J., and Jacobson, M. P., J. Chem. Inf. Model., 2016, 56(5), 924–929 | Membrane Permeability | 2016 |
| "Discovery and Structure Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening" Dighe, S.N.; Deora,G.S.; Mora, E.; Nachon, F.; Chan, S.; Parat, M.; Brazzolotto, X.; Ross, B.P., J. Med. Chem., 2016, 59, 7683−7689 | Glide, Phase | 2016 | |
| ö | "Quantum Mechanical Simulation for the Analysis, Optimization and Accelerated Development of Precursors and Processes for Atomic Layer Deposition (ALD)" Mustard, T.J.L.; Kwak, H.S.; Goldberg, A.; Gavartin, J.; Morisato, T.; Yoshidome, D.; Halls, M.D., Journal of the Korean Ceramic Society, 2016, 53(3), 317 | MS Jaguar | 2016 |
ö indicates papers (co)authored by Schrödinger scientist(s).