Official release of the three MuTaLig video tutorials describing the use of Chemotheca.
The Chemotheca database was developed within the framework of the COST Action CA15135, “MuTaLig.” It is focused on the identification of multi-target ligands also with the aim to speed up the repurposing process of bioactive compounds. The MuTaLig Chemotheca database can be considered as an “additional networking tool”, facilitating information exchange among the COST community worldwide.
After a preliminary registration, users can (a) virtually upload structures and activity data for their compounds with corresponding, and eventually known activity data, and (b) search for other available compounds uploaded by the users community. Each piece of information about given compounds is owned by the user who initially uploaded it and multiple ownership is possible (this occurs if different users uploaded the same compounds or information pertaining to the same compounds). A web-based graphical user interface has been developed to assist compound uploading, compounds searching and data retrieval. Physico-chemical and ADME properties as well as substructure-based PAINS evaluations are computed in real time for each uploaded compound. Samples of compounds that match a set of search criteria and additional data on these compounds could be requested directly from their owners with no mediation by the MuTaLig Chemotheca team. Guest access provides a simplified search interface to retrieve only basic information such as compound IDs and related 2D or 3D chemical structures. Moreover, some compounds can be hidden to Guest users according to an owner’s decision. Conversely, registered users have full access to all of the Chemotheca data including the permission to upload new compounds and/or update experimental/theoretical data (e.g., activities against new targets tested) related to already stored compounds. In order to facilitate scientific collaborations, all available data are connected to the corresponding owner’s email address (available for registered users only).
The Chemotheca web site is accessible at http://chemotheca.unicz.it