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· publication by Schrödinger author
·Boosting virtual screening enrichments with data fusion: Coalescing hits from two-dimensional fingerprints, shape, and docking
Sastry, G.M.; Inakollu, V.S.; Sherman, W
J. Chem. Inf. Model., 2013, 53, 1531-1542View
Small Molecule Drug Discovery
·Consensus Induced Fit Docking (cIFD): Methodology, validation, and application to the discovery of novel Crm1 inhibitors
Kalid, O.; Warshaviak, D.T.; Shechter, S.; Sherman, W.; Shacham, S.
J. Comput. Aided Mol. Des., 2012, 26, 1217–1228View
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
The 4th meeting on the Critical Assessment of Predicted Interaction (CAPRI) held at the Mare Nostrum, Barcelona
Fernández-Recio, J.; Sternberg, M.J.E.
Proteins, 2010, 78, 3065-3066View
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
Small Molecule Drug Discovery
Differential estrogen receptor subtype modulators: Assessment of estrogen receptor subtype-binding selectivity and transcription-regulating properties of new cycloalkyl pyrazoles
Alexi, X.; Kasiotis, K.M.; Fokialakis, N.; Lambrinidis, G.; Meligova, A.; Mikros, E. et al.
J. Steroid Biochem. Mol. Biol., 2009, 117, 159-167View
Small Molecule Drug Discovery
Chiral discrimination processes by C9 carbamate derivatives of dihydroquinine: interaction mechanisms of diastereoisomeric 9-O-[(S)- or (R)-1-(1-naphthyl)ethylcarbamate]dihydroquinine and the two enantiomers of N-(3,5-initrobenzoyl)alanine methyl ester
Uccello-Barretta, G.; Balzano, F.; Bardoni, S.; Vanni, L.; Giuratob, L.; Guccione, S.
Tetrahedron: Asymmetry, 2008, 19, 1084–1093View
Small Molecule Drug Discovery
DARS (Decoys As the Reference State) Potentials for Protein-Protein Docking
Chuang, G-Y.; Kozakov, D.; Brenke, R.; Comeau, S.R.; Vajda, S.
Biophys. J., 2008, 95, 4217-4227View
Small Molecule Drug Discovery
MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization
Guimarães, C. R. W.; Cardozo, M.
J. Chem. Inf. Model., 2008, 48, 958–970View