Article published in Drug Discovery and Development:
When designing libraries against specific targets, a wide range of activities—therapeutic, off-target, and toxicity—must be predicted. Experience has shown that a compound’s biological activity cannot be predicted solely by its 2D structure and we need to use a more detailed description of the molecule. At its most basic level, activity is determined by the interactions of the molecular fields (surfaces) of the target protein with those of the ligand in their respective binding conformations.
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