Data Science with KNIME

Knime_tutorial

In this tutorial, we will work a Knime introduction working with CHEMBL data using basic nodes.

Chemoinformatics Analysis Tutorial with Knime master

In this tutorial, we will work with the CHEMBL database and the open-source software KNIME, which will allow us to acquire the data of interest of the compounds that have been tested against a given target.

Active compounds for a given target from ChEMBL

This workflow use a local CHEMBL database to search one or a list of targets and return information of compounds and activity reported to the input targets.

Chemoinformatics

This workflow consists of 5 interconnected work blocks, each containing a central theme in computer-aided drug design (CADD). The workflow is presented using Acetylcholinesterase (AChE) as an example, including its respective active compounds and their respective associated IC50 values, which where obtained from CHEMBL database.

Processing Pharmacophores from Phase

Here we use a KNIME workflow to post-process the output file CSV from a multiple pharmacophore-based virtual screening calculation done with Phase. We screening a dataset of ~1000 compounds against multiple pharmacophores (~100), then the results were exported as a CSV file with all the results with the corresponding phase screen score (0 to 1).