Applying the XED molecular mechanics force field to the binding mechanism of GPCRs
Dr. Andy Vinter asks a big question – ‘Can the XED molecular mechanics force field be applied to proteins?’ Read the article.
All targets are not created equal
Is it possible to find an inhibitor that will be able to conform to the requirements of the protein’s location, shape and lipophilicity? Dr. Martin Slater discusses the complex factors which determine whether a protein is druggable. Read the article.
Using Spark reagent databases to inform your synthetic decisions
The new reagent databases enable rapid assessment of your available chemistry. In this case study we use them to revisit a fragment growing experiment. Read the article.
Recent poster and presentation
- Can you keep all the SAR in your head? Using biological contexts to find critical SAR regions, presented at ACS Dallas
- Matched molecular pair and activity cliffs: the next dimension, presented at International Symposium on Compound Design Technologies, Japan
- April 29th: ‘Using reagent databases to find the next move – accelerating lead optimization with bioisosteres’. Register free.
- Recording of ‘Deciphering SAR around aromatics’ accessible here.