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. 2020 Feb 4;8:46. doi: 10.3389/fchem.2020.00046

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Copyright © 2020 Bühlmann and Reymond.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Chemical space maps of GDBChEMBL, FDB17, and GDBMedChem. (A) PCA 3D-map of GDBChEMBL in MQN-space, color coded by heavy atom count; (B) same as a for FDB17; (C) same as a for GDBMedChem; (D) GDBChEMBL color-coded by CLscore value; (E) GDBChEMBL color-coded by calculated octanol/water partition coefficient alogP; (F) GDBChEMBL color-coded by rotatable bond count; (G) similarity map of MQN-nearest neighbors of nicotine from GDBChEMBL (red), FDB17 (cyan), and GDBMedChem (blue). Points in green and yellow indicate molecules shared by two databases. (H) Same as g color-coded by Xfp-similarity to nicotine. MQN maps a to f are accessible at http://faerun.gdb.tools. The similarity map of nicotine analogs g and h is accessible at: http://gdbtools.unibe.ch:8080/webMolCS/.