Activity cliffs produced by single-atom modification of active compounds: Systematic identification and rationalization based on X-ray structures
Huabin Hu, Jürgen Bajorath
Topics & Concepts
ChemistryHeteroatomRationalization (economics)Ligand (biochemistry)Atom (system on chip)StereochemistryDrug discoveryCombinatorial chemistryRing (chemistry)Organic chemistryComputer scienceBiochemistryPhilosophyReceptorEmbedded systemEpistemologyComputational Drug Discovery MethodsChemical Synthesis and AnalysisMicrobial Natural Products and Biosynthesis