This retrospective by one of the great names in chemoinformatics (and beyond) provides an encouraging overview of the many advances in the field over the previous 40 years or so that have been of great impact and value. Notable examples include the creation of vast databases of chemical information and tools to exploit them. The perspectives for the future are astonishing because at almost any point in the history of the discipline, similar targets could have been highlighted. These include: 1) better structural representations and tools for abstracting chemical data, 2) better ways to link between structure and real world effects, 3) predicting chemical reactions/reactivity, 4) helping humans to elucidate chemical structures, 5) elaborating and elucidating biological networks, 6) toxicity prediction. Well worth a read for the optimistic review of achievements and for motivation when selecting new research directions.
Some solved and unsolved problems of chemoinformatics: Gasteiger
#BucketListPapers #DrugDiscovery #MedicinalChemistry #BeTheBestChemistYouCanBe