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
Category: Vortex Scripts
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
Exploration and sorting large datasets of molecules often involves the use of clustering techniques to group together molecules with similar properties. It can be used
A recent publication described “The Blood–Brain Barrier (BBB) Score” DOI a scoring function to determine the likelihood of a molecule being brain penetrant. The blood–brain barrier (BBB)
I’ve recently become interested the comparison of the amino amino-acid composition of peptides, to allow comparison of cyclic versus linear peptides, or brain penetrant verses
Sometimes I have two datasets and I just want to know the overlap of identical structures. This script counts the number of identical structures by
In the previous workflow I described docking a set of ligands with known activity into a target protein, in this workflow we will be using a set