The Similarity Search KNIME workflow performs virtual screening starting from a target compound and a molecular database. The workflow is provided along with the user guide, the dataset and the computed descriptors values. More detailed information on the workflow introduced here is provided in the guide, along with a brief tutorial on KNIME, installation instructions, theoretical background and a step-by-step explanation of each node.
Help files
HTML files are provided together with the KNIME workflows (help.html). The HTML help provides some underlying information on similarity search, KNIME usage and how to utilize the workflow.
Conditions and warranty
The workflow is freeware and may be used and modified if and only if proper reference is given to the authors. Please cite as:
Grisoni, F., Consonni, V., & Todeschini, R. (2018). Impact of Molecular Descriptors on Computational Models. In Computational Chemogenomics (pp. 171-209). Humana Press, New York, NY.
In short, no guarantees, whatsoever, are given for the quality of this workflow or for the consequences of its use. It is inevitable that there will be some bugs, but we have tried to test the algorithms thoroughly.
Download
Fill in the following form. Your personal data will be used only for notification via email of new releases of the workflow and will not be communicated to external third parties. Once the form has been submitted, open the rar file and extract all the files in a unique folder. Have a look to the help in order to learn how the workflow works. If you experience any problem to downlaod the toolbox, write to davide.ballabio@unimib.it.