Deoxofluorination of carboxylic acid #organic_chemistry

Now I moved from medchem team to comp.chem team but still have interest against organic chemistry. Today I found interesting article in JOC. The article describes about method for synthesizing of trifluoro BB with SF4. The elegant work was published from researcher of ENAMINE. As you know enamine has huge amount of unique building blocksContinue reading “Deoxofluorination of carboxylic acid #organic_chemistry”

RDKit based CATS Descriptor #RDKit #Chemoinformatics

Chemically Advanced Template Search (CATS) is developed by Prof. Gisbert Schneider. CATS descriptor is ligand pharmacophore based fuzzy descriptor. So it is suitable for Scaffold hopping of virtual screening. Last week, I attended his lecture and had interest the descriptor again. Fortunately I could find some implementation of the CATS2D descriptor in github repo. Arthuc’s workContinue reading “RDKit based CATS Descriptor #RDKit #Chemoinformatics”