Docking protein-ligand

Kramer B, M Rarey and T Lengauer 1999. Evaluation of the FLEXX Incremental Constructioi Algorithm for Protein-Ligand Docking. Proteins Structure, Function and Genetics 37 228-241. [Pg.739]

Kramer B, Rarey M, Lengauer T. Evaluation of the FlexX incremental construction algorithm for protein ligand docking. Proteins Struct Fund Genet 1999 37 228-41. [Pg.424]

Herein lie two fairly different approaches to this problem. One approach considers the computational tractability to be paramount, and in this case, one is willing to sacrifice accuracy for tractability. Protein-ligand docking is an example of this approach, and due to its tractability, has become a very prevalent means to quickly assay how well a ligand can bind to a protein. [Pg.486]

Raeey, M. Protein-ligand docking in drug design. Bioinformatics. Wiley-VCH, Weinheim, 2001, 315-360. [Pg.111]

Totrov, M. and Abagyan, R. Flexible protein-ligand docking by global energy optimization in internal coordinates. Proteins Suppl. 1997, 1, 215-220. [Pg.113]

Ghersi D, Sanchez R(2009) Improving accuracy and efficiency of blind protein-ligand docking by focusing on predicted binding sites. Proteins 74 417-24... [Pg.162]

Sousa, S. F., Fernandes, P. A., Ramos, M. J. (2006) Protein-ligand docking current status and future challenges. Proteins 65, 15-26. [Pg.172]

Verdonk, M. L., Berdini, V, Hartshorn, M. J., Mooij, W. T., Murray, C. W., Taylor, R. D., Watson, P. (2004) Virtual screening using protein-ligand docking avoiding artificial enrichment. T Chem Inf Comput Sci 44, 793-806. [Pg.189]

Stahl, M., Bohm, H. J. (1998) Development of filter functions for protein-ligand docking. J Mol Graph Model 16, 121-132. [Pg.189]

Control the size of the enumerated library As the name implies, combinatorial libraries can explode in size very quickly. Therefore one must perform reactant-level selections before product enumeration in most design cases. As shown in the example library, molecular weight (MW) is an effective filter to cut down number of reactants, so is reactant availability inside the reactant inventory system. As a matter of principle, more expensive computational approaches (e.g., protein-ligand docking and scoring) should be applied only to smaller subsets of reactants or products. [Pg.334]

Verdonk M.L., Cole J.C., Hartshorn M., et al. Improved protein-ligand docking using GOLD. Proteins 2003, 52, 609-623. [Pg.243]

M. Rarey, B. Kramer, T. Lengauer, G. Klebe. Multiple automatic base selection Protein-ligand docking based on incremental construction without manual intervention. J. Comput.-Aided Mol. Des.,... [Pg.148]

Rarey, M., Kramer, B., and Lengauer, T. (1999) The particle concept placing discrete water molecules during protein-ligand docking predictions. Proteins 34,17-28. [Pg.90]

Hoffmann D, Kramer B, Washio T et al (1999) Two-stage method for protein-ligand docking. J Med Chem 42(21) 4422-4433... [Pg.11]

Huang SY, Grinter SZ, Zou X (2010) Scoring functions and their evaluation methods for protein-ligand docking recent advances and future directions. Phys Chem Chem Phys 12(40) 12899-12908... [Pg.11]

Cole JC, Murray CW, Nissink JW et al (2005) Comparing protein-ligand docking programs is difficult. Proteins 60(3) 325-332... [Pg.110]

Hartshorn MJ, Verdonk ML, Chessari G et al (2007) Diverse, high-quality test set for the validation of protein-ligand docking performance. J Med Chem 50 726-741... [Pg.183]

Improved protein-ligand docking using GOLD. Proteins 52 609-623... [Pg.203]

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