Publications
| "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 | "A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution" Shelley, M.Y.; Selvan, M.E.; Zhao, J.; Babin, V.; Liao, C.; Li, J.; Shelley, J.C, J. Chem. Theory Comput., 2017, 13 (8), 3881–3897 | Desmond, OPLS3e | 2017 |
| ö | "Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling" Sindhikara, D.; Spronk, S.A.; Day, T.; Borrelli, K.; Cheney, D.L.; Posy, S.L., J. Chem. Inf. Model., 2017, 57 (8), 1881–1894 | Prime | 2017 |
| ö | "Investigating Protein-Peptide Interactions Using the Schrodinger Computational Suite" Bhachoo, J.; Beuming, T., Methods Mol Biol., 2017, 1561, 235-254 | Desmond, Glide, MacroModel, Prime, PrimeX, PIPER, FEP+ | 2017 |
| ö | "Multifaceted Peptide Assisted One-Pot Synthesis of Gold Nanoparticles for Plectin-1 Targeted Gemcitabine Delivery in Pancreatic Cancer" Krishnendu, P.; Al-suraih, F.; Gonzalez-Rodriguez, G.; Dutta, S.K.; Wang, E.; Kwak, H.S.; Caulfield, T.R.; Coffer, J.L.; Bhattacharya, S., Nanoscale, 2017, 9, 15622-15634 | Desmond, OPLS3e | 2017 |
| "Benchmarking Commercial Conformer Ensemble Generators" Friedrich, N.; de Bruyn Kops, C.; Flachsenberg F.; Sommer, K.; Rarey, M.; Kirchmair, J., J. Chem. Inf. Model., 2017, Article ASAP, DOI: 10.1021/acs.jcim.7b00505 | ConfGen | 2017 | |
| "Unraveling the Orientation of Phosphors Doped in Organic Semiconducting Layers" Moon, C.; Kim, K.; Kim, J., Nature Communications, 2017, 8, 791 | Desmond, MS Jaguar | 2017 |
ö indicates papers (co)authored by Schrödinger scientist(s).