The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Development of a Virtual Screening Method for Identification of “Frequent Hitters” in Compound Libraries
Abstract
A computer-based method was developed for rapid and automatic identification of potential "frequent hitters". These compounds show up as hits in many different biological assays covering a wide range of targets. A scoring scheme was elaborated from substructure analysis, multivariate linear and nonlinear statistical methods applied to several sets of one and two-dimensional molecular descriptors. The final model is based on a three-layered neural network, yielding a predictive Matthews correlation coefficient of 0.81. This system was able to correctly classify 90% of the test set molecules in a 10-times cross-validation study. The method was applied to database filtering, yielding between 8% (compilation of trade drugs) and 35% (Available Chemicals Directory) potential frequent hitters. This filter will be a valuable tool for the prioritization of compounds from large databases, for compound purchase and biological testing, and for building new virtual libraries.
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Cites
Self-organized formation of topologically correct feature maps
Kohonen, T. (1982) · Biological Cybernetics · doi:10.1007/bf00337288 · Cited by 9,529
Comparison of the predicted and observed secondary structure of T4 phage lysozyme
Matthews, B. W. (1975) · Biochimica et Biophysica Acta (BBA) - Protein Structure · doi:10.1016/0005-2795(75)90109-9 · Cited by 5,399
Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?
Ajay, Walters, W. P., & Murcko, M. A. (1998) · Journal of Medicinal Chemistry · doi:10.1021/jm970666c · Cited by 484
A Scoring Scheme for Discriminating between Drugs and Nondrugs
Sadowski, J., & Kubinyi, H. (1998) · Journal of Medicinal Chemistry · doi:10.1021/jm9706776 · Cited by 392
Prediction of Hepatic Metabolic Clearance: Comparison and Assessment of Prediction Models
Zuegge, J., Schneider, G., Coassolo, P., & Lav??, T. (2001) · Clinical Pharmacokinetics · doi:10.2165/00003088-200140070-00006 · Cited by 92
Self-citation
Cited by
Counting on natural products for drug design
Rodrigues, T., Reker, D., Schneider, P., & Schneider, G. (2016) · Nature Chemistry · doi:10.1038/nchem.2479 · Cited by 1,250
Self-citationRole of computer-aided drug design in modern drug discovery
Macalino, S. J. Y., Gosu, V., Hong, S., & Choi, S. (2015) · Archives of Pharmacal Research · doi:10.1007/s12272-015-0640-5 · Cited by 762
Virtual Screening Strategies in Drug Discovery: A Critical Review
Lavecchia, A., & Giovanni, C. (2013) · Current Medicinal Chemistry · doi:10.2174/09298673113209990001 · Cited by 686
Anthraquinones As Pharmacological Tools and Drugs
Malik, E. M., & Müller, C. E. (2016) · Medicinal Research Reviews · doi:10.1002/med.21391 · Cited by 448
Lagorce, D., Douguet, D., Miteva, M. A., & Villoutreix, B. O. (2017) · Scientific Reports · doi:10.1038/srep46277 · Cited by 266
FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects
Lagorce, D., Sperandio, O., Galons, H., Miteva, M. A., & Villoutreix, B. O. (2008) · BMC Bioinformatics · doi:10.1186/1471-2105-9-396 · Cited by 263
On Dihydroorotate Dehydrogenases and Their Inhibitors and Uses
Munier-Lehmann, H., Vidalain, P.-O., Tangy, F., & Janin, Y. L. (2013) · Journal of Medicinal Chemistry · doi:10.1021/jm301848w · Cited by 209
Badapple: promiscuity patterns from noisy evidence
Yang, J. J., Ursu, O., Lipinski, C. A., Sklar, L. A., Oprea, T. I., & Bologa, C. G. (2016) · Journal of Cheminformatics · doi:10.1186/s13321-016-0137-3 · Cited by 103
Metadata
- Authors
- Roche, O., Schneider, P., Zuegge, J., Guba, W., Kansy, M., Alanine, A., Bleicher, K., Danel, F., Gutknecht, E.-M., Rogers-Evans, M., Neidhart, W., Stalder, H., Dillon, M., Sjögren, E., Fotouhi, N., Gillespie, P., Goodnow, R., Harris, W., Jones, P., Taniguchi, M., Tsujii, S., von der Saal, W., Zimmermann, G., & Schneider, G.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-12-04
- Volume
- 45
- Issue
- 1
- Pages
- 137-142
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2063379654
- Cited by
- 248
- References
- 5
- FWCI
- 13.42
- Type
- journal article
- Language
- en
- Open access
- closed
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