Comp Chem paper of the month – December 2021
Al Dossetter2021-12-13T12:53:55+00:00In his latest contribution, Peter Ertl analyses the ChEMBL database to identify those ring systems that are most likely to be bioactive (< 10 µM against any target apart from hERG or CYP) alongside the background of other ring systems. When the ring systems are projected into two dimensions (via a clever adaptation of PCA