1. Introduction

    ZincFetcher is a web-based open tool that allows to perform a high-throughput screening of Zinc database (http://zinc.docking.org/) by molecular descriptors of compounds and fetch those molecules that meet some criteria. Molecular descriptors for every molecule have been obtained by Dragon 6 (http://www.talete.mi.it/products/dragon_description.htm). ZincFetcher is in development so, at the moment, users can perform the screening only by the 40th first descriptors calculated by Dragon (http://www.talete.mi.it/products/dragon_molecular_descriptor_list.pdf) of a Natural Products library from Zinc. The server will screen all Zinc database and more molecular descriptors will be considered when development of ZincFetcher is finished.

      2. Guide of use of ZincFetcher

    The user can perform a screening in the database very easily. Just clicking in the upper left button Submit calculations the user will be directed to a page for building the query. Three fields are available:

screenshot of the submission site

    Users can add up to five descriptors by clicking in Add More Fields. Any field must be filled, if any blank field is left the server will fail. If a field created is not desired it has to be removed before submitting any screening job. After typing the user email in its correspondig box, the screening can be started by clicking in Search. Then a screen with the user's job identifier will be diplayed.

screenshot of adding descrptor fields

screenshot of job site

    3. Results downloading

      After some time, users will recive an email notifying the task has finished. For succesful queries, a link to the results site will be provided, where users must fill in their emails and jobs ids. Afterwards, a link for downloading the screening results will be provided.

    screenshot of adding descrptor fields

      Notification email can take from a couple of minutes to several ours or days depending on the query complexity and number of compunds to fetch from Zinc database. Please keep that in mind and be patient.