Anyone involved in a drug discovery programme will be aware of the challenge presented by trying to visualise and explore structure-activity relationships (SAR), in particular
Tag: cheminformatics
Whilst much computational work is undertaken to support, library design, virtual screening, hit selection and affinity optimisation the reality is that the most challenging issues
Whilst much computational work is undertaken to support, library design, virtual screening, hit selection and affinity optimisation the reality is that the most challenging issues
A recent publication described CypReact: A Software Tool for in Silico Reactant Prediction for Human Cytochrome P450 Enzymes DOI. There are a number of tools that
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