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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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(A) Generation process of GDBChEMBL. (B) CLscore distributions for GDB17, its subsets FDB17 and GDBMedChem, and public databases ChEMBL, ZINC, and DrugBank. (C) Frequency distribution of molecular shingles up to a diameter of 6 bonds in ChEMBL. (D) SAscore vs. CLscore in various databases. A lower SAscore indicates higher synthetic accessibility, and a higher CLscore indicates higher similarity to ChEMBL molecules. (E) Occupancy of triplet value bins (HAC, stereocenters, heteroatoms) in all GDB17 cpds with CLscore ≥3.3 (black line) and after uniform sampling forming GDBChEMBL (red line).