Less may be more: an informed reflection on molecular descriptors for drug design and discovery
Trent Barnard, Harry Hagan, Steven Tseng, Gabriele Cesare Sosso · Molecular Systems Design & Engineering · 2019
The phenomenal advances of machine learning in the context of drug design have led to the development of a plethora of molecular descriptors. And yet, there might be value in using just a handful of them – inspired by our physical intuition.