Alignment free 3D molecular descriptor #Chemoinformatics

3D based QSAR has big challenges, first, conformation and second is alignment of 3D molecules. Major tool for 3D QSAR is ROCS which is developed by OpenEye. It is commercial for industrial. And there are some open source tool kit to do it such as shape-it and rdkit.Recently researcher from AZ and University of SheffieldContinue reading “Alignment free 3D molecular descriptor #Chemoinformatics”