The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Use of an Induced Fit Receptor Structure in Virtual Screening
Open accessAbstract
Structured‐based drug design has traditionally relied on a single receptor structure as a target for docking and screening studies. However, it has become increasingly clear that in many cases where protein flexibility is an issue, it is critical to accurately model ligand‐induced receptor movement in order to obtain high enrichment factors. We present a novel protein‐ligand docking method that accounts for both ligand and receptor flexibility and accurately predicts the conformation of protein‐ligand binding complexes. This method can generate viable receptor ensembles that can be used in virtual database screens.
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Cites
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
Halgren, T. A., Murphy, R. B., Friesner, R. A., Beard, H. S., Frye, L. L., Pollard, W. T., & Banks, J. L. (2004) · Journal of Medicinal Chemistry · doi:10.1021/jm030644s · Cited by 5,177
Self-citationA 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
Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects
Sherman, W., Day, T., Jacobson, M. P., Friesner, R. A., & Farid, R. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm050540c · Cited by 2,031
Self-citationOn the Role of the Crystal Environment in Determining Protein Side-chain Conformations
Jacobson, M. P., Friesner, R. A., Xiang, Z., & Honig, B. (2002) · Journal of Molecular Biology · doi:10.1016/s0022-2836(02)00470-9 · Cited by 1,267
Force Field Validation Using Protein Side Chain Prediction
Jacobson, M. P., Kaminski, G. A., Friesner, R. A., & Rapp, C. S. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp021564n · Cited by 182
Cited by
Molecular Docking: Shifting Paradigms in Drug Discovery
Pinzi, L., & Rastelli, G. (2019) · International Journal of Molecular Sciences · doi:10.3390/ijms20184331 · Cited by 2,344
(2024) · doi:10.1038/s41467-024-45461-2 · Cited by 243
Nguyen, D. D., Cang, Z., Wu, K., Wang, M., Cao, Y., & Wei, G.-W. (2019) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-018-0146-6 · Cited by 155
Exploring the role of receptor flexibility in structure-based drug discovery
Feixas, F., Lindert, S., Sinko, W., & McCammon, J. A. (2014) · Biophysical Chemistry · doi:10.1016/j.bpc.2013.10.007 · Cited by 156
Protein flexibility in drug discovery: from theory to computation.
Buonfiglio, R., Recanatini, M., & Masetti, M. (2015) · ChemMedChem · doi:10.1002/cmdc.201500086 · Cited by 73
Metadata
- Authors
- Sherman, W., Beard, H. S., & Farid, R.
- Venue
- Chemical Biology & Drug Design
- Publisher
- Wiley
- Published
- 2005-12-08
- Volume
- 67
- Issue
- 1
- Pages
- 83-84
- ISSN
- 1747-0277 (ISSN-L)
- 1747-0285
- OpenAlex
- W1991483463
- Cited by
- 697
- References
- 6
- FWCI
- 3.14
- Type
- journal article
- Language
- en
- Open access
- bronze
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
