Target‐Based Virtual Screening on Small‐Molecule Protein Binding Sites
暂无分享,去创建一个
Wolfgang Sippl | Manfred Jung | W. Sippl | R. Heinke | M. Jung | Urszula Uciechowska | Ralf Heinke | Urszula Uciechowska
[1] Bohdan Waszkowycz,et al. Towards improving compound selection in structure-based virtual screening. , 2008, Drug discovery today.
[2] Paul Watson,et al. Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial Enrichment , 2004, J. Chem. Inf. Model..
[3] J. Schwartz,et al. Novel carbamates as potent histamine H3 receptor antagonists with high in vitro and oral in vivo activity. , 1996, Journal of medicinal chemistry.
[4] Ismael Zamora,et al. Virtual Screening and Scaffold Hopping Based on GRID Molecular Interaction Fields , 2005, J. Chem. Inf. Model..
[5] P. Goodford. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. , 1985, Journal of medicinal chemistry.
[6] A. Hancock. The challenge of drug discovery of a GPCR target: analysis of preclinical pharmacology of histamine H3 antagonists/inverse agonists. , 2006, Biochemical pharmacology.
[7] Johanna Jyrkkärinne,et al. Discovery of substituted sulfonamides and thiazolidin-4-one derivatives as agonists of human constitutive androstane receptor. , 2008, Biochemical pharmacology.
[8] Thierry Langer,et al. Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms , 2005, J. Chem. Inf. Model..
[9] Jeremy R. H. Tame. Scoring Functions – the First 100 Years , 2005, J. Comput. Aided Mol. Des..
[10] P. Trojer,et al. Virtual Screening and Biological Characterization of Novel Histone Arginine Methyltransferase PRMT1 Inhibitors , 2009, ChemMedChem.
[11] Holger Gohlke,et al. Elastic Potential Grids: Accurate and Efficient Representation of Intermolecular Interactions for Fully Flexible Docking , 2009, ChemMedChem.
[12] Tudor I. Oprea,et al. Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection? , 2008, J. Comput. Aided Mol. Des..
[13] Wolfgang Sippl,et al. Medicinal chemical and pharmacological aspects of imidazole-containing histamine H3 receptor antagonists. , 2004, Mini reviews in medicinal chemistry.
[14] M. Zacharias,et al. Protein-ligand docking accounting for receptor side chain and global flexibility in normal modes: evaluation on kinase inhibitor cross docking. , 2008, Journal of medicinal chemistry.
[15] G. Klebe. Virtual ligand screening: strategies, perspectives and limitations , 2006, Drug Discovery Today.
[16] John J. Irwin,et al. Community benchmarks for virtual screening , 2008, J. Comput. Aided Mol. Des..
[17] C. Allis,et al. Translating the Histone Code , 2001, Science.
[18] Xing Zhang,et al. Structure of the predominant protein arginine methyltransferase PRMT1 and analysis of its binding to substrate peptides. , 2003, Structure.
[19] Michael K. Gilson,et al. Screening Drug-Like Compounds by Docking to Homology Models: A Systematic Study , 2006, J. Chem. Inf. Model..
[20] David A Pearlman,et al. Evaluating the molecular mechanics poisson-boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase. , 2005, Journal of medicinal chemistry.
[21] G. Klebe,et al. Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model. , 2004, Journal of medicinal chemistry.
[22] D. Goodsell,et al. Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock , 2002, Proteins.
[23] A. Giannis,et al. Epigenetics--an epicenter of gene regulation: histones and histone-modifying enzymes. , 2005, Angewandte Chemie.
[24] M. Jung,et al. Chromatin Modifications as Targets for New Anticancer Drugs , 2005, Archiv der Pharmazie.
[25] Thierry Langer,et al. LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters , 2005, J. Chem. Inf. Model..
[26] J. Bajorath,et al. Docking and scoring in virtual screening for drug discovery: methods and applications , 2004, Nature Reviews Drug Discovery.
[27] R. Abagyan,et al. Flexible ligand docking to multiple receptor conformations: a practical alternative. , 2008, Current opinion in structural biology.
[28] Adrian A Canutescu,et al. SCWRL and MolIDE: computer programs for side-chain conformation prediction and homology modeling , 2008, Nature Protocols.
[29] Holger Gohlke,et al. Target flexibility: an emerging consideration in drug discovery and design. , 2008, Journal of medicinal chemistry.
[30] William L Jorgensen,et al. Efficient drug lead discovery and optimization. , 2009, Accounts of chemical research.
[31] A. Nicholls,et al. How to do an evaluation: pitfalls and traps , 2008, J. Comput. Aided Mol. Des..
[32] E. Kellenberger,et al. Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening. , 2007, Journal of medicinal chemistry.
[33] John W. Liebeschuetz,et al. Evaluating docking programs: keeping the playing field level , 2008, J. Comput. Aided Mol. Des..
[34] Eric Verdin,et al. Thiobarbiturates as Sirtuin Inhibitors: Virtual Screening, Free‐Energy Calculations, and Biological Testing , 2008, ChemMedChem.
[35] René Meier,et al. Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening , 2007, J. Comput. Aided Mol. Des..
[36] A. Shilatifard,et al. Covalent modifications of histones during development and disease pathogenesis , 2007, Nature Structural &Molecular Biology.
[37] C R Ganellin,et al. Distinct pharmacology of rat and human histamine H3 receptors: role of two amino acids in the third transmembrane domain , 2000, British journal of pharmacology.
[38] G. Schneider,et al. Virtual Screening for Selective Allosteric mGluR1 Antagonists and Structure–Activity Relationship Investigations for Coumarine Derivatives , 2007, ChemMedChem.
[39] Andreas Evers,et al. Virtual screening of biogenic amine-binding G-protein coupled receptors: comparative evaluation of protein- and ligand-based virtual screening protocols. , 2005, Journal of medicinal chemistry.
[40] Wolfgang Guba,et al. Integrating molecular design resources within modern drug discovery research: the Roche experience. , 2006, Drug discovery today.
[41] Daniel L Baker,et al. Virtual screening approaches for the identification of non-lipid autotaxin inhibitors. , 2008, Bioorganic & medicinal chemistry.
[42] P. Hawkins,et al. Comparison of shape-matching and docking as virtual screening tools. , 2007, Journal of medicinal chemistry.
[43] Benoît Roux,et al. Calculation of Standard Binding Free Energies: Aromatic Molecules in the T4 Lysozyme L99A Mutant. , 2006, Journal of chemical theory and computation.
[44] Jürgen Bajorath,et al. New methodologies for ligand-based virtual screening. , 2005, Current pharmaceutical design.
[45] Xiaodong Cheng,et al. Crystal structure of the conserved core of protein arginine methyltransferase PRMT3 , 2000, The EMBO journal.
[46] P. Trojer,et al. Target-based approach to inhibitors of histone arginine methyltransferases. , 2007, Journal of medicinal chemistry.
[47] G Wolber,et al. Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates. , 2008, Current medicinal chemistry.
[48] M. Gilson,et al. Free energy, entropy, and induced fit in host-guest recognition: calculations with the second-generation mining minima algorithm. , 2004, Journal of the American Chemical Society.
[49] Yongbo Hu,et al. Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy , 2009, J. Chem. Inf. Model..
[50] Brian K Shoichet,et al. Prediction of protein-ligand interactions. Docking and scoring: successes and gaps. , 2006, Journal of medicinal chemistry.
[51] J. Schwartz,et al. Auto-inhibition of brain histamine release mediated by a novel class (H3) of histamine receptor , 1983, Nature.