The DOI matches its Crossref record; 11 of the 11 references it cites were found in a registry or an index.
Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring
Open accessAbstract
The ability of molecular docking, using the program Glide and an MM-GBSA postdocking scoring protocol, to correctly rank a number of congeneric kinase inhibitors was assessed. The approach was successful for the cases considered and suggests that this may be useful for the design of inhibitors in the lead optimization phase of drug discovery.
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Friesner, R. A., Banks, J. L., Murphy, R. B., Halgren, T. A., Klicic, J. J., Mainz, D. T., Repasky, M. P., Knoll, E. H., Shelley, M., Perry, J. K., et al. (2004) · Journal of Medicinal Chemistry · doi:10.1021/jm0306430 · Cited by 10,057
Kaminski, G. A., Friesner, R. A., Tirado-Rives, J., & Jorgensen, W. L. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp003919d · Cited by 4,060
A hierarchical approach to all‐atom protein loop prediction
Jacobson, M. P., Pincus, D. L., Rapp, C. S., Day, T. J. F., Honig, B., Shaw, D. E., & Friesner, R. A. (2004) · Proteins: Structure, Function, and Bioinformatics · doi:10.1002/prot.10613 · Cited by 2,504
Free energy calculations: Applications to chemical and biochemical phenomena
Kollman, P. (1993) · Chemical Reviews · doi:10.1021/cr00023a004 · Cited by 2,101
A review of protein-small molecule docking methods
Taylor, R. D., Jewsbury, P. J., & Essex, J. W. (2002) · Journal of Computer-Aided Molecular Design · doi:10.1023/a:1020155510718 · Cited by 655
Kuhn, B., & Kollman, P. A. (2000) · Journal of Medicinal Chemistry · doi:10.1021/jm000241h · Cited by 506
Validation and Use of the MM-PBSA Approach for Drug Discovery
Kuhn, B., Gerber, P., Schulz-Gasch, T., & Stahl, M. (2005) · Journal of Medicinal Chemistry · doi:10.1021/jm049081q · Cited by 462
Free Energy Simulations Come of Age: Protein−Ligand Recognition
Simonson, T., Archontis, G., & Karplus, M. (2002) · Accounts of Chemical Research · doi:10.1021/ar010030m · Cited by 378
Pearlman, D. A. (2005) · Journal of Medicinal Chemistry · doi:10.1021/jm050306m · Cited by 193
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Heron, N. M., Anderson, M., Blowers, D. P., Breed, J., Eden, J. M., Green, S., Hill, G. B., Johnson, T., Jung, F. H., McMiken, H. H. J., et al. (2005) · Bioorganic & Medicinal Chemistry Letters · doi:10.1016/j.bmcl.2005.11.053 · Cited by 128
Cited by
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
Abel, R., Young, T., Farid, R., Berne, B. J., & Friesner, R. A. (2008) · Journal of the American Chemical Society · doi:10.1021/ja0771033 · Cited by 668
Huang, S.-Y., Grinter, S. Z., & Zou, X. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp00151a · Cited by 508
Fragment-Based Lead Discovery and Design
Joseph-McCarthy, D., Campbell, A. J., Kern, G., & Moustakas, D. (2014) · Journal of Chemical Information and Modeling · doi:10.1021/ci400731w · Cited by 129
Kim, B., Wang, Y.-C., Hespen, C. W., Espinosa, J., Salje, J., Rangan, K. J., Oren, D. A., Kang, J. Y., Pedicord, V. A., & Hang, H. C. (2019) · eLife · doi:10.7554/elife.45343 · Cited by 120
WScore: a flexible and accurate treatment of explicit water molecules in ligand-receptor docking.
Murphy, R. B., Repasky, M. P., Greenwood, J. R., Tubert-Brohman, I., Jerome, S., Annabhimoju, R., Boyles, N. A., Schmitz, C. D., Abel, R., Farid, R., et al. (2016) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.6b00131 · Cited by 89
Metadata
- Authors
- Lyne, P. D., Lamb, M. L., & Saeh, J. C.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-07-19
- Volume
- 49
- Issue
- 16
- Pages
- 4805-4808
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2032817710
- Cited by
- 699
- References
- 11
- FWCI
- 14.69
- Type
- journal article
- Language
- en
- Open access
- green
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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