ChemDraw from CambridgeSoft has excellent Applescript support. I’m sure many chemists use ChemDraw to create the structures and figures for publications, and whilst ChemDraw can
Category: Hints and Tutorials
Tutorials, Hints, Tips and Tricks
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
A little while back I described a docking workflow including a rescoring script for Vortex, so I thought it might be useful to include this on 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