Publications
| ö | "qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps" van Zundert, G.; Hudson, B.M.; de Oliveira, S.; Keedy, D.A.; Fonseca, R.; Heliou, A.; Suresh, P.; Borrelli, K.; Day, T.; Fraser, J.; van den Bedem, H., J. Med. Chem., 2018, , DOI: 10.1021/acs.jmedchem.8b01292 | 2018 | |
| ö | "Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery" Wang, L.; Deng, Y.; Wu, Y.; Kim, B.; LeBard, D.N.; Wandschneider, D.; Beachy, M.; Friesner, R.A.; Abel, R., J. Chem. Theory Comput., 2017, 13 (1), 42–54 | FEP+ | 2017 |
| ö | "Accelerating Drug Discovery Through Tight Integration of Expert Molecular Design and Predictive Scoring" Abel, R.; Mondal, S.; Masse, C.; Greenwood, J.; Harriman, G.; Ashwell, M.A.; Bhat, S.; Wester, R.; Frye, L.; Kapeller, R.; Friesner, R.A., Curr. Opin. Struct. Biol., 2017, 43, 38-44 | FEP+, WaterMap | 2017 |
| "Identification of Novel Fluorescent Probes Preventing PrPSc Replication in Prion Diseases" Zaccagnini, L.; Brogi, S.; Brindisi, M.; Gemma, S.; Chemi, G.; Legname, G.; Campiani, G.; Butini, S., European Journal of Medicinal Chemistry, 2017, 127 (15), 859–873 | Phase | 2017 | |
| "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 |
ö indicates papers (co)authored by Schrödinger scientist(s).