Figure 1
From: Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints
3D-atom pair fingerprint design. A-C. Distance sampling for 3D-atom pair fingerprints illustrated for atom-pair distance of 8.51 Å. A. A gaussian curve is drawn (red) with its maximum centred at atom-pair distance of 8.51 Å and width as 18% of atom-pair distance. The gaussian is then sampled at 16 distance values B1-B16 (blue vertical bars): 1.45, 1.71, 2.02, 2.38, 2.81, 3.32, 3.91, 4.62, 5.45, 6.43, 7.59, 8.96, 10.57, 12.47, 14.71 and 17.36 Å (16 bit values at dn+1 = dn × 1.18) B. Regular Binning: the atom-pair distance of 8.51 Å produces an increment of 1 in the R18 bin covering the range of 8.5-9 Å. C. Bit values B1-B16 for the atom pair at 8.51 Å from the gaussian/exponential sampling principle in A. D. Average bit value and standard deviation (SD) of R3DAPfp and 3DAPfp of all molecules from the Cambridge structural database (CSD, 110 000 molecules) and ZINC (23.2 M molecules).