The previous scripts have allowed the user to get more information about a PDB entry and to import the ligand structures. This script allows the
Category: Vortex Scripts
The two previous vortex scripts used the PBD id to download information about a biomolecular structure structure from the Worldwide Protein Data Bank. The second
The Worldwide Protein Data Bank collects, organises and disseminates data on biological macromolecular structures. The wwPDB Partners are: PDBe, RCSB PDB, PDBj, BMRB, EMDB. Currently the PDB contains over
Drug-induced liver injury (DILI) is a significant concern in drug discovery, in particular because it might only be observed late in large clinical studies, after
In a previous post I illustrated how to download PubChem and create a local searchable database using a Jupyter notebook. I also included a vortex/python
PubChem is an invaluable source of information about 99 million molecules accessible via a website or programmatically. PubChem is an open chemistry database at the National Institutes
Sometimes when I’m comparing multiple datasets I end up with 10-20 different Vortex workspaces, for example if I’m comparing commercial screening collections from different vendors.
I published a page describing a Vortex script for category analysis that I wrote a while back but I thought I’d mention it because I’m
I was recently asked if I could generate IUPAC names for a series of molecules for a patent filing. There are many chemical drawing packages
This tutorial was created by Jackson Pullman (jackson.pullman@yale.edu) Getting Started Amazon Athena is an interactive query service that makes it easy to analyze data in Amazon