A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Andreas TosstorffMarkus G. RudolphJason C. ColeMichael ReutlingerChristian KramerHervé SchaffhauserAgnès NillyAlexander FlohrBernd KuhnPublished in: J. Comput. Aided Mol. Des. (2022)