Structure-Based Druggability Assessment of the Mammalian Structural Proteome with Inclusion of Light Protein Flexibility
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[1] A. Whitty,et al. Small-molecule inhibition of TNF-alpha. , 2005, Science.
[2] Katrina W Lexa,et al. Full protein flexibility is essential for proper hot-spot mapping. , 2011, Journal of the American Chemical Society.
[3] Thomas A. Halgren,et al. Identifying and Characterizing Binding Sites and Assessing Druggability , 2009, J. Chem. Inf. Model..
[4] Ruben Abagyan,et al. Pocketome: an encyclopedia of small-molecule binding sites in 4D , 2011, Nucleic Acids Res..
[5] Dima Kozakov,et al. FTFlex: accounting for binding site flexibility to improve fragment-based identification of druggable hot spots , 2013, Bioinform..
[6] Laurie E. Grove,et al. Structural conservation of druggable hot spots in protein–protein interfaces , 2011, Proceedings of the National Academy of Sciences.
[7] Robert P. Sheridan,et al. Drug-like Density: A Method of Quantifying the "Bindability" of a Protein Target Based on a Very Large Set of Pockets and Drug-like Ligands from the Protein Data Bank , 2010, J. Chem. Inf. Model..
[8] A. Hopkins,et al. The druggable genome , 2002, Nature Reviews Drug Discovery.
[9] Holger Wesche,et al. Structure guided design of a series of sphingosine kinase (SphK) inhibitors. , 2013, Bioorganic & medicinal chemistry letters.
[10] R. Friesner,et al. Novel procedure for modeling ligand/receptor induced fit effects. , 2006, Journal of medicinal chemistry.
[11] Friedrich Rippmann,et al. TRAPP: A Tool for Analysis of Transient Binding Pockets in Proteins , 2013, J. Chem. Inf. Model..
[12] M. Jacobson,et al. Binding-Site Assessment by Virtual Fragment Screening , 2010, PloS one.
[13] Jun Wang,et al. Small-Molecule Inhibition of TNF-α , 2005, Science.
[14] Guilhem Faure,et al. InterEvol database: exploring the structure and evolution of protein complex interfaces , 2011, Nucleic Acids Res..
[15] Christopher A. Lipinski,et al. Capter 11 Filtering in Drug Discovery , 2005, Annual Reports in Computational Chemistry.
[16] J Andrew McCammon,et al. A molecular dynamics ensemble-based approach for the mapping of druggable binding sites. , 2012, Methods in molecular biology.
[17] I. Bahar,et al. Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules. , 2013, Journal of chemical theory and computation.
[18] Scott P. Brown,et al. Effects of Conformational Dynamics on Predicted Protein Druggability , 2006, ChemMedChem.
[19] W. Delano. The PyMOL Molecular Graphics System , 2002 .
[20] F. J. Luque,et al. Binding site detection and druggability index from first principles. , 2009, Journal of medicinal chemistry.
[21] Eric T. Kim,et al. How does a drug molecule find its target binding site? , 2011, Journal of the American Chemical Society.
[22] Mishal N. Patel,et al. Objective assessment of cancer genes for drug discovery , 2012, Nature Reviews Drug Discovery.
[23] Alan C. Cheng,et al. Chapter 2 – Predicting Selectivity and Druggability in Drug Discovery , 2008 .
[24] T. N. Bhat,et al. The Protein Data Bank , 2000, Nucleic Acids Res..
[25] Eric B Fauman,et al. Structure-based druggability assessment--identifying suitable targets for small molecule therapeutics. , 2011, Current opinion in chemical biology.
[26] W. Sherman,et al. Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization , 2011, Proteins.
[27] Alan C. Cheng,et al. Structure-Based Identification of Small Molecule Binding Sites Using a Free Energy Model , 2006, J. Chem. Inf. Model..
[28] V. Helms,et al. Transient pockets on protein surfaces involved in protein-protein interaction. , 2007, Journal of medicinal chemistry.
[29] Dima Kozakov,et al. FTMAP: extended protein mapping with user-selected probe molecules , 2012, Nucleic Acids Res..
[30] Philippe Roche,et al. 2P2Idb: a structural database dedicated to orthosteric modulation of protein–protein interactions , 2012, Nucleic Acids Res..
[31] Ricardo Macarron,et al. Critical review of the role of HTS in drug discovery. , 2006, Drug discovery today.
[32] Daniel R. Caffrey,et al. Structure-based maximal affinity model predicts small-molecule druggability , 2007, Nature Biotechnology.
[33] Ming Yi,et al. bioDBnet: the biological database network , 2009, Bioinform..
[34] David K. Johnson,et al. Druggable Protein Interaction Sites Are More Predisposed to Surface Pocket Formation than the Rest of the Protein Surface , 2013, PLoS Comput. Biol..
[35] Andrew C. R. Martin. Databases and ontologies Mapping PDB chains to UniProtKB entries , 2005 .
[36] F. Javier Luque,et al. MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories , 2011, Bioinform..
[37] Erinna F. Lee,et al. Crystal structure of ABT-737 complexed with Bcl-xL: implications for selectivity of antagonists of the Bcl-2 family , 2007, Cell Death and Differentiation.
[38] Christopher L. McClendon,et al. Reaching for high-hanging fruit in drug discovery at protein–protein interfaces , 2007, Nature.