Publications
| "Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library" Williams, T.N., Van Den Driessche, G.A., Valery, A.R.B., Fourches, D., Freeman, H.S., ACS Sustainable Chem. Eng., 2018, DOI: 10.1021/acssuschemeng.8b02882, | Jaguar, LigPrep | 2018 | |
| ö | "Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates" He, P., Zhang, B.W., Arasteh, S., Wang, L., Abel, R., Levy, R.M., J. Phys. Chem. Lett., 2018, 9 (15), 4428–4435 | 2018 | |
| ö | "Modeling the value of predictive affinity scoring in preclinical drug discovery" Abel, R., Manas, E.S., Friesner, R.A., Farid, R.S., Wang, L., Curr Opin Struct Biol., 2018, DOI: 10.1016/j.sbi.2018.09.002, | 2018 | |
| ö | "The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Noncovalent Protein-Carbohydrate Recognition" Ruvinsky, A.M.; Aloni, I.; Cappel, D.; Higgs, C.; Marshall, K.; Rotkiewicz, P.; Repasky, M.; Feher, V.A.; Feyfant, E.; Hessler, G.; Matter, H., ChemMedChem, 2018, , | FEP+, WaterMap, Protein-Ligand Database (PLDB) | 2018 |
| 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 | "AggScore: Prediction of aggregation-prone regions in proteins based on the distribution of surface patches" Sankar, K.; Krystek, S.R. Jr; Carl, S.M.; Day, T.; Maier, J.K.X., Proteins, 2018, 86(11), 1147-1156 | BioLuminate® | 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 indicates papers (co)authored by Schrödinger scientist(s).