The DOI matches its Crossref record; 51 of the 51 references it cites were found in a registry or an index.
Hit Identification and Optimization in Virtual Screening: Practical Recommendations Based on a Critical Literature Analysis: Miniperspective
Open accessAbstract
A critical analysis of virtual screening results published between 2007 and 2011 was performed. The activity of reported hit compounds from over 400 studies was compared to their hit identification criteria. Hit rates and ligand efficiencies were calculated to assist in these analyses, and the results were compared with factors such as the size of the virtual library and the number of compounds tested. A series of promiscuity, druglike, and ADMET filters were applied to the reported hits to assess the quality of compounds reported, and a careful analysis of a subset of the studies that presented hit optimization was performed. These data allowed us to make several practical recommendations with respect to selection of compounds for experimental testing, definition of hit identification criteria, and general virtual screening hit criteria to allow for realistic hit optimization. A key recommendation is the use of size-targeted ligand efficiency values as hit identification criteria.
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Mak, K.-K., & Pichika, M. R. (2019) · Drug Discovery Today · doi:10.1016/j.drudis.2018.11.014 · Cited by 1,018
In silico methods and tools for drug discovery
Shaker, B., Ahmad, S., Lee, J., Jung, C., & Na, D. (2021) · Computers in Biology and Medicine · doi:10.1016/j.compbiomed.2021.104851 · Cited by 607
Xie, C., Zhuang, X.-X., Niu, Z., Ai, R., Lautrup, S., Zheng, S., Jiang, Y., Han, R., Gupta, T. S., Cao, S., et al. (2022) · Nature Biomedical Engineering · doi:10.1038/s41551-021-00819-5 · Cited by 336
Self-citationKoromina, M., Pandi, M.-T., & Patrinos, G. P. (2019) · OMICS A Journal of Integrative Biology · doi:10.1089/omi.2019.0151 · Cited by 140
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Metadata
- Authors
- Zhu, T., Cao, S., Su, P.-C., Patel, R., Shah, D., Chokshi, H. B., Szukala, R., Johnson, M. E., & Hevener, K. E.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-06-07
- Volume
- 56
- Issue
- 17
- Pages
- 6560-6572
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2175130792
- Cited by
- 313
- References
- 51
- FWCI
- 15.93
- Type
- journal article
- Language
- en
- Open access
- green
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- Zhu, T., Cao, S., Su, P.-C., Patel, R., Shah, D., Chokshi, H. B., Szukala, R., Johnson, M. E., & Hevener, K. E. (2013). Hit Identification and Optimization in Virtual Screening: Practical Recommendations Based on a Critical Literature Analysis: Miniperspective. Journal of Medicinal Chemistry. https://doi.org/10.1021/jm301916b
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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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