Validating user calculating server

We have developed an online tool in 2006 (22) named Free ADMET Filtering for Drugs (FAF-Drugs) that was optimized in 2011 (23) (FAF-Drugs2) and that is now much further enhanced (FAF-Drugs3).It should be noted here that freely available tools most often compute data for only one compound and/or do not compute several of the rules mentioned above or, else, compute properties that are not implemented in FAF-Drugs and as such are complementary to our server.Some of the above-mentioned properties can be computed using commercial packages provided by most major software companies working in the field of drug design while some freely available web services, provided by academic groups or by the private sector, are also available, for instance Molinspiration (Molinspiration Cheminformatics, for instance for the RO5 computations), PROTOX (20) (Prediction of Rodent Oral TOXicity) or the Aggregator Advisor (to search for molecules that aggregate, The URLs for most online tools in the field are listed at our website Since its first release in 2006 (22), FAF-Drugs has been used by many groups worldwide (more than 30 000 connections) to prepare compound collections or to analyze a small list of chemical compounds.

In addition, compounds can be filtered using an updated list of 154 hand-curated structural alerts while Pan Assay Interference compounds (PAINS) and other, generally unwanted groups are also investigated.

In addition, several observations led to the definition of rules that flag compounds or substructures likely to interfere with biological assays, for instance Pan Assay Interference Compounds or PAINS and aggregators (17–19).

Quantitative structure-activity relationship (QSAR) models, that are trained to predict specific properties or toxicological endpoints, can also assist compound selection and optimization (2).

The molecules are treated following the selected filter parameters and structural alerts.

Several output files can be visualized and or downloaded such as the Accepted, Rejected and Intermediate SDF files and the file containing the PAINS compounds. Users can upload a single molecule or a compound collection.

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