Modules & Nodes
Scientific Workflow Systems (SWS) facilitate the automatization of data analysis using different tools (modules) developed by third parties. These workflow platforms allow the combination of different software modules, where the output of one module is connected to the input of the next module, creating complex workflows intuitively. At Pharmacelera, we develop modules based on our technology that are incorporated directly into the most important cheminformatics SWS.
All the listed modules can be downloaded and installed directly from the listed SWS. However, in order to use them, a license is required. Please, contact our team and ask for the corresponding module license.
If your preferred SWS is not listed and you are still interested in a particular module, let us know and we will contact you soon.
Module that improves the scoring function of molecular docking for structure-based virtual screening using our unique and superior molecular descriptors. Currently available to enhance the results of Glide, Gold and rDock molecular docking tools. Ask for a license.
Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen. Download it here.
Workflow to run the molecular parameterization, with PharmScreen, remotely on a variable number of machines. Download it here.
Workflow to run the 3D Ligand-Based Virtual Screening, with PharmScreen, remotely on a variable number of machines. Download it here.
Workflow to perform 3D Ligand-Based Virtual Screening benchmark with PharmScreen and report data with a ROC curve. Download it here.
We also develop open-source code and make it available for scientists in academia and industry. You can download the tools directly to your local drive and use them. In the case that any of the open-source tools have been useful for your research, we will appreciate if you cite Pharmacelera in your published material:
J. Vázquez, A. Deplano, E. Herrero, open source section of Pharmacelera (https://new.pharmacelera.com/modules-and-open-source/)
Open-source python script that allows generating conformations with RDKit, one of the best free tools available for conformer generation, due to its accuracy reproducing experimentally determined structures, and its modest computing requirements. Learn more.
Open-source python script for the generation of ROC curves. Ask for the script.