The Challenge of Affinity Prediction: Scoring Functions for Structure-Based Virtual Screening
作者： Christoph Sotriffer , Hans Matter
DOI: 10.1002/9783527633326.CH7
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sci-hub.se 参考文章(197)
Matthew D. Eldridge, Christopher W. Murray, Timothy R. Auton, Gaia V. Paolini, Roger P. Mee, Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. Journal of Computer-aided Molecular Design. ,vol. 11, pp. 425- 445 ,(1997) , 10.1023/A:1007996124545
Glen Eugene Kellogg, James C. Burnett, Donald J. Abraham, Very empirical treatment of solvation and entropy: a force field derived from Log Po/w Journal of Computer-aided Molecular Design. ,vol. 15, pp. 381- 393 ,(2001) , 10.1023/A:1011136228678
H. J. Savage, C. J. Elliott, C. M. Freeman, J. L. Finney, Lost hydrogen bonds and buried surface area: rationalising stability in globular proteins Journal of the Chemical Society, Faraday Transactions. ,vol. 89, pp. 2609- 2617 ,(1993) , 10.1039/FT9938902609
Peter Politzer, Pat Lane, Monica C. Concha, Yuguang Ma, Jane S. Murray, An overview of halogen bonding. Journal of Molecular Modeling. ,vol. 13, pp. 305- 311 ,(2007) , 10.1007/S00894-006-0154-7
Noel M. O’Boyle, Suzanne C. Brewerton, Robin Taylor, Using buriedness to improve discrimination between actives and inactives in docking. Journal of Chemical Information and Modeling. ,vol. 48, pp. 1269- 1278 ,(2008) , 10.1021/CI8000452
David C. Thompson, Christine Humblet, Diane Joseph-McCarthy, Investigation of MM-PBSA rescoring of docking poses. Journal of Chemical Information and Modeling. ,vol. 48, pp. 1081- 1091 ,(2008) , 10.1021/CI700470C
Robert Abel, Tom Young, Ramy Farid, Bruce J Berne, Richard A Friesner, None, Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding Journal of the American Chemical Society. ,vol. 130, pp. 2817- 2831 ,(2008) , 10.1021/JA0771033
Renxiao Wang, Yipin Lu, Shaomeng Wang, Comparative evaluation of 11 scoring functions for molecular docking. Journal of Medicinal Chemistry. ,vol. 46, pp. 2287- 2303 ,(2003) , 10.1021/JM0203783
Henning Stöckmann, Agnieszka Bronowska, Neil R. Syme, Gary S. Thompson, Arnout P. Kalverda, Stuart L. Warriner, Steve W. Homans, Residual ligand entropy in the binding of p-substituted benzenesulfonamide ligands to bovine carbonic anhydrase II. Journal of the American Chemical Society. ,vol. 130, pp. 12420- 12426 ,(2008) , 10.1021/JA803755M
Peter A. Kollman, Irina Massova, Carolina Reyes, Bernd Kuhn, Shuanghong Huo, Lillian Chong, Matthew Lee, Taisung Lee, Yong Duan, Wei Wang, Oreola Donini, Piotr Cieplak, Jaysharee Srinivasan, David A. Case, Thomas E. Cheatham, Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models Accounts of Chemical Research. ,vol. 33, pp. 889- 897 ,(2000) , 10.1021/AR000033J