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· publication by Schrödinger author
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Wan, H.; Selvaggio, G.; Pearlstein, R.A.
BioRxiv, 2020, Preprint, XXX-XXXView
Small Molecule Drug Discovery
·Investigating Protein–Peptide Interactions Using the Schrödinger Computational Suite
Bhachoo, J.; Beuming, T.
Methods Mol Biol., 2017, 1561, 235-254View
Small Molecule Drug Discovery
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), 1265–1275View
Small Molecule Drug Discovery
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), 30172-9View
Small Molecule Drug Discovery
·Macrocycle Conformational Sampling with MacroModel
Watts, K.S.; Dalal, P.; Tebben, A.J.; Cheney, D.L.; Shelley, J.C.
J. Chem. Inf. Model., 2014, 54(10), 2680-2696View
Small Molecule Drug Discovery
3D-QSAR using pharmacophore-based alignment and virtual screening for discovery of novel MCF-7 cell line inhibitors
Brogi, S.; Papazafiri, P.; Roussis, V.; Tafi, A.
Eur. J. Med. Chem., 2013, 67, 344-351View
Small Molecule Drug Discovery
·Improved docking of polypeptides with Glide
Tubert-Brohman, I.; Sherman, W.; Repasky, M.; Beuming, T.
J. Chem. Inf. Model., 2013, 53(7), 1689-1699View
Small Molecule Drug Discovery
Molecular tweezers for enantiodiscrimination in NMR: Di-(R,R)-1-[10-(1-hydroxy-2,2,2-trifluoroethyl)-9-anthryl]-2,2,2-trifluoroethyl benzenedicarboxylates
Gil, S.; Palomino-Schätzlein, M.; Burusco, K. K.; Jaime, C.; Virgili, A.
Chirality, 2010, 22, 548–556View
Small Molecule Drug Discovery
Structure and absolute configuration of ginkgolide B characterized by IR- and VCD spectroscopy
Andersen, N.H.; Lassen, P.R.; Freedman, T.B.; Nafie, L.A.; Strømgaard, K.; Hemmingsen, L.
Chirality, 2010, 22, 217-223View
Small Molecule Drug Discovery
Amide-based inhibitors of p38α MAP kinase. Part 1: Discovery of novel N-pyridyl amide lead molecules
Luedtke, G.R.; Schinzel, K.; Tan, X.; Tester, R.W.; Nashashibi, I.; Xu, Y. et al.
Bioorg. Med. Chem. Lett., 2010, 20, 2556-2559View
Small Molecule Drug Discovery
1H-1,2,3-Triazol-1-yl thiodigalactoside derivatives as high affinity galectin-3 inhibitors
Salameh, B.A.; Cumpstey, I.; Sundin, A.; Leffler, H.; Nilsson, U.J.
Bioorg. Med. Chem. Lett., 2010, 18, 5367-5378View
Small Molecule Drug Discovery
Effect of methyl substitution in a ligand on the selectivity and binding affinity for a nucleobase: A case study with isoxanthopterin and its derivatives
Rajendar, B.; Rajendran, A.; Sato, Y.; Nishizawa, S.; Teramae, N.
Bioorg. Med. Chem., 2009, 17, 351-359View