IBBR Publications
Found 34 results
Filters: Keyword is Reproducibility of Results [Clear All Filters]
Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe molecules. J Chem Inf Model. 2015 ;55(2):407-20.
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Automated selection of compounds with physicochemical properties to maximize bioavailability and druglikeness. J Chem Inf Model. 2011 ;51(1):148-58.
. Quantification of cholesterol-metabolizing P450s CYP27A1 and CYP46A1 in neural tissues reveals a lack of enzyme-product correlations in human retina but not human brain. J Proteome Res. 2011 ;10(1):241-8.
. A quantitative LC-MS/MS method for comparative analysis of capture-antibody affinity toward protein antigens. J Chromatogr B Analyt Technol Biomed Life Sci. 2011 ;879(26):2726-32.
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CHARMM additive all-atom force field for aldopentofuranoses, methyl-aldopentofuranosides, and fructofuranose. J Phys Chem B. 2009 ;113(37):12466-76.
. Computational fragment-based binding site identification by ligand competitive saturation. PLoS Comput Biol. 2009 ;5(7):e1000435.
. TALOS+: a hybrid method for predicting protein backbone torsion angles from NMR chemical shifts. J Biomol NMR. 2009 ;44(4):213-23.
. Bioinformatic requirements for protein database searching using predicted epitopes from disease-associated antibodies. Mol Cell Proteomics. 2008 ;7(2):247-56.
. Identification and validation of human DNA ligase inhibitors using computer-aided drug design. J Med Chem. 2008 ;51(15):4553-62.
. Detection of operons. Proteins. 2006 ;64(3):615-28.
. Towards computing with proteins. Proteins. 2006 ;63(1):53-64.
. Progress over the first decade of CASP experiments. Proteins. 2005 ;61 Suppl 7:225-36.
. Protein-Protein Docking Benchmark 2.0: an update. Proteins. 2005 ;60(2):214-6.
. Solution structure of (gamma)S-crystallin by molecular fragment replacement NMR. Protein Sci. 2005 ;14(12):3101-14.
. Untangling the effects of codon mutation and amino acid exchangeability. Pac Symp Biocomput. 2005 :433-44.
. ZDOCK and RDOCK performance in CAPRI rounds 3, 4, and 5. Proteins. 2005 ;60(2):207-13.
. An empirical backbone-backbone hydrogen-bonding potential in proteins and its applications to NMR structure refinement and validation. J Am Chem Soc. 2004 ;126(23):7281-92.
. Improving the accuracy of NMR structures of large proteins using pseudocontact shifts as long-range restraints. J Biomol NMR. 2004 ;28(3):205-12.
. Molecular modeling of protein function regions. Proteins. 2004 ;55(4):942-61.
. Quantification of a novel retinoic acid metabolism inhibitor, 4-(1H-imidazol-1-yl)retinoic acid (VN/14-1RA) and other retinoids in rat plasma by liquid chromatography with diode-array detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2004 ;810(2):203-8.
. Assessment of progress over the CASP experiments. Proteins. 2003 ;53 Suppl 6:585-95.
. CAPRI: a Critical Assessment of PRedicted Interactions. Proteins. 2003 ;52(1):2-9.
. DNA microarray for discrimination between pathogenic 0157:H7 EDL933 and non-pathogenic Escherichia coli strains. Biosens Bioelectron. 2003 ;19(1):1-8.
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