Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods
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DOI: 10.1002/cmdc.202200425
Abstract: Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular‐dynamics (MD)‐based methods.… read more here.
Keywords: synthesis; molecules synthesis; synthesis silico; sets molecules ... See more keywords