The set of information that you provide will be used to facilitate regulatory considerations of (Q)SARs.
For this purpose, the structure of the QMRF is devised to reflect as much as possible the OECD principles for the validation, for regulatory purposes, of (Q)SAR models.
You are invited to consult the OECD "Guidance Document on the Validation of (Quantitative) Structure-Activity Relationship Models" that can aid you in filling in a number of fields of the QMRF (visit the following webpage for downloading the proper documentation: http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/background/oecd-principles)
QMRF submission requires username and password, which can be obtained by following the registration procedure, accessible through the "Register" link, located at the upper right corner of the QMRF Inventory home page. Users are invited to submit the following information:
- First name*
- Last name*
- Contact details
Mandatory fields are marked with a red asterisk. After submitting the form a confirmation mail with further instructions will be automatically sent to user's e-mail address. The registration procedure can be finalised by following these instructions.
A successful registration includes verification of the user e-mail and registration approval by the QMRF Database team. Upon successful registration users can log in the QMRF Inventory by following the "Log in" link, located at the upper right corner of the QMRF Inventory home page. The "My profile" tab enables viewing and editing of user's contact details. Please note that the "Username" and "E-mail" fields are fixed during the registration procedure and cannot be changed further.
Submission of new QMRF documents is handled in the "New document" tab. Users can either compile a new document from scratch or upload an existing QMRF file through the QMRF editor applet. Sections from 1 to 9 have to be populated before the final submission of the document for subsequent review. Section 10 will be filled in by JRC before making the QMRF publicly accessible. Detailed description of the fields in all these sections is provided in Annex III.
Draft versions of QMRFs, as well as attachments with training and/or test set data, can be uploaded and further edited later on. Supported types of "Training set" and "Test set" attachment file formats include SDF, MOL, TXT, CSV, CML, ICHI, INCHI, MOL2, PDB, SMI, and XYZ. Any other relevant information can be attached in arbitrary file format and declared as "Other document" during submission.
After the final submission of a QMRF no further edits would be allowed while the document is under review. Depending on the outcome of the review, the document would be either published in the QMRF Inventory or returned back to the author for further revision(s).
The "My documents" tab lists all the QMRFs which the user has uploaded and their current status (draft, submitted, under review, returned for revision, published or archived). The documents can be sorted and/or filtered by different criteria.
Only users invited as reviewers have access to the reviewing functions of the QMRF Inventory system. The "Pending QMRFs" tab lists the QMRFs which have been submitted for reviewing. In cases when the outcome of the reviewing is positive, the QMRF Editor makes the document publicly available by activating the "Publish" action. In case that some further input is required from the author, then the QMRF can be returned for revision through the corresponding action, while the original document is archived in the QMRF Inventory.
Users with administrative privileges can also import structures from a list of supported attached files (either "Training set" or "Test set", attached in SDF, MOL, TXT, CSV, CML, ICHI, INCHI, MOL2, PDB, SMI, or XYZ format) into the QMRF Inventory database. The "Import structures" tab provides the required functionalities for carrying out this task. Please note that structures cannot be imported from attachments, which are declared as "Other document" during submission.
A unique QMRF Numeric Identifier is assigned when the QMRF is published.