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
Author: chris
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
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
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
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
Much of our understanding of the binding of ligands to kinases has come from crystallographic studies, and there are currently several thousand kinase crystal structures