Publications
| "Computational Tool for Fast In silico Evaluation of hERG K+ Channel Affinity" Chemi, G.; Gemma S.; Campiani, G.; Brogi, S.; Butini, S.; Brindisi, M., Front. Chem. , 2017, 5 (7), 1-9 | Phase | 2017 | |
| ö | "Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors" Kuhn, B.; Tichy, M.; Wang, L.; Robinson, S.; Martin, R.E.; Kuglstatter, A.; Benz, J.; Giroud, M.; Schirmeister, T.; Abel, R.; Diederich, F.; Hert, J., J. Med. Chem., 2017, 60 (6), 2485–2497 | Glide, FEP+, OPLS3e | 2017 |
| ö | "Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability--Large-Scale Validation of MD-Based Relative Free Energy Calculations" Steinbrecher, T.; Zhu, C.; Wang, L.; Abel, A.; Negron, C.; Pealman, D.; Feyfant, E.; Duan, J.; Sherman, W., J. Mol. Biol. , 2017, 429 (7), 948-963 | Desmond, Protein Preparation Wizard, FEP+ | 2017 |
| ö | "Free Energy Perturbation Calculations of the Thermodynamics of Protein Side-Chain Mutations" Steinbrecher, T.; Abel, R.; Clark, A.; Friesner, R., J. Mol. Biol. , 2017, 429 (7), 923–929 | FEP+, OPLS3e | 2017 |
| "Adverse Drug Reactions Triggered by the Common HLA-B*57:01 Variant: A Molecular Docking Study" Van Den Driessche, G.; Fourches, D., J. Cheminform., 2017, 9 (13), 1-17 | Epik, Glide, LigPrep, Protein Preparation Wizard | 2017 | |
| "Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories" Ash, J.; Fourches, D., J. Chem. Inf. Model., 2017, 57 (6), 1286–1299 | Desmond, Glide, LigPrep, Protein Preparation Wizard, OPLS3e | 2017 | |
| "Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action" Ban, F.; Dalal, K.; Li, H.; LeBlanc, E.; Rennie, P.S.; Cherkasov, A., J. Chem. Inf. Model., 2017, 57(5), 1018–1028 | Glide, FEP+, PyMOL | 2017 | |
| ö | "A Critical Review of Validation, Blind Testing, and Real-World Use of Alchemical Protein-Ligand Binding Free Energy Calculations" Abel, R.; Wang, L.; Mobley, D.L.; Friesner, R., Curr Top Med Chem., 2017, 17, 1-9 | FEP+ | 2017 |
| "A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Drug-like Fragments" Sellers, B.D.; James, N.C.; Gobbi, A., J. Chem. Inf. Model., 2017, 57 (6), 1265–1275 | MacroModel, OPLS3e | 2017 | |
| ö | "Calculating Water Thermodynamics in the Binding Site of Proteins - Applications of WaterMap to Drug Discovery" Cappel, D.; Sherman, W.; Beuming, T., Curr Top Med Chem., 2017, 17 (23), 2586-2598 | Desmond, WaterMap, OPLS3e | 2017 |
ö indicates papers (co)authored by Schrödinger scientist(s).