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atom-pair fingerprints are suitable to describe large molecules by mapping the Protein DataBank [21].
Capecchi et al. 2020 J Cheminform 12: 43
Overall, atom-pair fingerprints have an excellent perception of molecular shape for both large and small molecules and overcome the above-mentioned limitations.
Capecchi et al. 2020 J Cheminform 12: 43
However, they do not encode molecular structure in detail and perform poorly in small molecule benchmarking studies compared to substructure fingerprints such as ECFP4 and MHFP6.
Capecchi et al. 2020 J Cheminform 12: 43…