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ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors
Abstract
In this paper we illustrate the application of the ISIDA (In SIlico design and Data Analysis) software to perform virtual screening of large databases of compounds and reactions and to assess some ADME/Tox properties. ISIDA represents an ensemble of tools allowing users to store, search and analyze the data, to perform similarity searches in large databases of molecules and reactions, to build and validate QSAR models, and to generate and screen virtual combinatorial libraries. It uses its own descriptors (substructural molecular fragments and fuzzy pharmacophore triplets). Workflow can be easily organized by combining different ISIDA modules. Several examples of ISIDA applications (similarity search of potent benzodiazepine ligands with FPT, QSAR modeling of aqueous solubility, aquatic toxicity, tissue-air partition coefficients, anti-HIV activity, and screening of the “Chimiotheque Nationale” Database), are discussed. Particular attention is paid to mining reaction databases using Condensed Reaction Graphs approach. Keywords: QSAR, ISIDA, ASNN, multi-task Learning, substructural molecular fragments, fuzzy pharmacophore triplets, condensed reaction graphs, ADME/Tox, aqueous solubility, aquatic toxicity
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Cited by
QSAR Modeling: Where have you been? Where are you going to?
Cherkasov, A., Muratov, E. N., Fourches, D., Varnek, A., Baskin, I. I., Cronin, M., Dearden, J., Gramatica, P., Martin, Y. C., Todeschini, R., et al. (2014) · Journal of Medicinal Chemistry · doi:10.1021/jm4004285 · Cited by 2,164
Self-citationSalmina, E., Haider, N., & Tetko, I. (2015) · Molecules · doi:10.3390/molecules21010001 · Cited by 1,041
Self-citationSushko, I., Novotarskyi, S., Körner, R., Pandey, A. K., Rupp, M., Teetz, W., Brandmaier, S., Abdelaziz, A., Prokopenko, V. V., Tanchuk, V. Y., et al. (2011) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-011-9440-2 · Cited by 686
Self-citationTetko, I. V., Sushko, I., Pandey, A. K., Zhu, H., Tropsha, A., Papa, E., Öberg, T., Todeschini, R., Fourches, D., & Varnek, A. (2008) · Journal of Chemical Information and Modeling · doi:10.1021/ci800151m · Cited by 416
Self-citationQuantitative Nanostructure−Activity Relationship Modeling
Fourches, D., Pu, D., Tassa, C., Weissleder, R., Shaw, S. Y., Mumper, R. J., & Tropsha, A. (2010) · ACS Nano · doi:10.1021/nn1013484 · Cited by 388
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Metadata
- Authors
- Varnek, A., Fourches, D., Horvath, D., Klimchuk, O., Gaudin, C., Vayer, P., Solov'ev, V., Hoonakker, F., Tetko, I., & Marcou, G.
- Venue
- Current Computer Aided-Drug Design
- Publisher
- Bentham Science Publishers Ltd.
- Published
- 2008-09-01
- Volume
- 4
- Issue
- 3
- Pages
- 191-198
- ISSN
- 1573-4099 (ISSN-L)
- OpenAlex
- W2104742871
- Cited by
- 213
- References
- 0
- FWCI
- 8.71
- Type
- journal article
- Language
- en
- Open access
- closed
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- Varnek, A., Fourches, D., Horvath, D., Klimchuk, O., Gaudin, C., Vayer, P., Solov'ev, V., Hoonakker, F., Tetko, I., & Marcou, G. (2008). ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors. Current Computer Aided-Drug Design. https://doi.org/10.2174/157340908785747465
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