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
Tag: vortex
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
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 curses
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
Whilst high-throughput screening (HTS) has been the starting point for many successful drug discovery programs the cost of screening, the lack of accessibility of a
Sometimes it is the simplest scripts that prove to be the most useful. I regularly need to select a specified number of molecules in a
Whilst the rule of 5 (Ro5) has provided a useful way to describe small molecule drug space it is also clear that there are a