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Availability: The FAF-Drugs2 server is freely available at
Contact:[email protected]; [email protected] information: The most established method for the identification of hit compounds modulating the functions of a target is experimental high-throughput screening (HTS).
Hence, we decided to develop a user-friendly online tool dedicated to the preparation of compound collections.
In fact, such a service, freely available and able to handle several thousands of compounds with either predefined filtering parameters or user-tuned parameters, assisting decision making has not been reported to date.
converts SMILES input files to SD files format, see ); (ii) Filter-Editor (customizes user-defined filters); and (iii) the FAF-Drugs2 filtering service.
The server has been validated and optimized: (i) on 10 000 molecules from the WEHI HTS library (see ).
FAF-Drugs2 client version requires as input the compound collection in SD or SMILES file format and two parameter files, one containing among others physicochemical thresholds and another one listing the chemical substructures that have to be investigated. SDF filtered files or a tabulated file reporting all the computed values/descriptors.
The main improvements on the server version as compared with the FAF-Drugs2 stand-alone tool include: (i) a step before the filtering process to prepare and clean the electronic input molecular data file, with removal of empty structures, salts, counterions, inorganics, mixtures, duplicates.
The FAF-Drugs2 web server is an enhanced version of the FAF-Drugs2 package that now includes Pan Assay Interference Compounds detection.Mobyle's features makes it the perfect solution for online toolkit implementation, because it offers: (i) a centralized workspace for the end-user (bookmarked results and parameters are stored on the server for further uses and backup); (ii) on-the-fly program results pipelining; and (iii) a user-friendly interface and a robust tool to interact with end users and control programs' execution on the server side (storage and resources quota, jobs tracking, etc.).The FAF-Drugs2 web server is organized as a toolkit composed of three services: (i) Bank-Formatter (e.g.This online toolkit has been designed through a user-centered approach with emphasis on user-friendliness.This is a unique online tool allowing to prepare large compound libraries with in house or user-defined filtering parameters.