The DOI matches its Crossref record; 35 of the 35 references it cites were found in a registry or an index.
FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects
Open accessAbstract
Background: Drug discovery and chemical biology are exceedingly complex and demanding enterprises. In recent years there are been increasing awareness about the importance of predicting/optimizing the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of small chemical compounds along the search process rather than at the final stages. Fast methods for evaluating ADMET properties of small molecules often involve applying a set of simple empirical rules (educated guesses) and as such, compound collections' property profiling can be performed in silico. Clearly, these rules cannot assess the full complexity of the human body but can provide valuable information and assist decision-making. Results: This paper presents FAF-Drugs2, a free adaptable tool for ADMET filtering of electronic compound collections. FAF-Drugs2 is a command line utility program (e.g., written in Python) based on the open source chemistry toolkit OpenBabel, which performs various physicochemical calculations, identifies key functional groups, some toxic and unstable molecules/functional groups. In addition to filtered collections, FAF-Drugs2 can provide, via Gnuplot, several distribution diagrams of major physicochemical properties of the screened compound libraries. Conclusion: We have developed FAF-Drugs2 to facilitate compound collection preparation, prior to (or after) experimental screening or virtual screening computations. Users can select to apply various filtering thresholds and add rules as needed for a given project. As it stands, FAF-Drugs2 implements numerous filtering rules (23 physicochemical rules and 204 substructure searching rules) that can be easily tuned.
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Role 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
A thermodynamic analysis of refrigerants: Possibilities and tradeoffs for Low-GWP refrigerants
McLinden, M. O., Kazakov, A. F., Steven Brown, J., & Domanski, P. A. (2014) · International Journal of Refrigeration · doi:10.1016/j.ijrefrig.2013.09.032 · Cited by 388
Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery
Pérot, S., Sperandio, O., Miteva, M. A., Camproux, A.-C., & Villoutreix, B. O. (2010) · Drug Discovery Today · doi:10.1016/j.drudis.2010.05.015 · Cited by 276
Self-citationOpen Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets
Clark, A. M., Dole, K., Coulon-Spektor, A., McNutt, A., Grass, G., Freundlich, J. S., Reynolds, R. C., & Ekins, S. (2015) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.5b00143 · Cited by 114
Metadata
- Authors
- Lagorce, D., Sperandio, O., Galons, H., Miteva, M. A., & Villoutreix, B. O.
- Venue
- BMC Bioinformatics
- Published
- 2008-09-24
- Volume
- 9
- Issue
- 1
- Pages
- 396-396
- ISSN
- 1471-2105 (ISSN-L)
- OpenAlex
- W2120349335
- Cited by
- 263
- References
- 35
- FWCI
- 10.02
- Type
- journal article
- Language
- en
- Open access
- gold
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- Lagorce, D., Sperandio, O., Galons, H., Miteva, M. A., & Villoutreix, B. O. (2008). FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects. BMC Bioinformatics. https://doi.org/10.1186/1471-2105-9-396
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