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Beilstein J. Org. Chem. 2025, 21, 1171–1182, doi:10.3762/bjoc.21.94
Graphical Abstract
Figure 1: Overview of the predictive workflow: For the shown substrate on the left, three unique activation s...
Figure 2: Example of the output from running the SMARTS pattern approach introduced by Tomberg et al. [9] with t...
Figure 3: An example where our algorithm found a more specific SMARTS pattern match than highlighted in Tombe...
Figure 4: An example highlighting the difficulties in prioritizing the SMARTS patterns. All three patterns ma...
Figure 5: Example of a combination of C–H bond and DG that is discarded because of the angle constraint on th...
Figure 6: Example of combinations of C–H bonds and DGs that are considered identical because of symmetry of t...
Figure 7: Example of combinations of C–H bonds and DGs that are considered identical because of symmetry of t...
Figure 8: Example of combinations of C–H bonds and DGs that are considered identical because of resonance str...
Figure 9: A: Distribution of correct (green) and wrong (red) predictions for molecules with two to five poten...
Figure 10: Molecules with five potential reaction sites that are predicted wrong by the QM workflow. The exper...
Figure 11: Predictions of reaction sites within a 1 kcal·mol−1 threshold for ten molecules are marked with a b...
Figure 12: Substrate with six potential unique reaction sites for C–H functionalization. The experimentally de...
Beilstein J. Org. Chem. 2024, 20, 1614–1622, doi:10.3762/bjoc.20.144
Figure 1: Correlating computed values and experimental pKa values for 695 compounds. r: Pearson correlation ...
Figure 2: ML-predicted pKa values vs QM-computed pKa values of the held-out test set (155 compounds; 789 pKa ...
Scheme 1: Predicting the reaction site for three different reactions from the out-of-sample dataset from Reax...
Figure 3: Predicting the site of borylation for a set of six experimentally reported borylation reactions [45]. A...