Select Chemical Reactions

Select a Rule: Rule_01 Rule_02 Rule_03 Rule_04 Rule_05 Rule_06 Rule_07 Rule_08 Rule_09 Rule_10 Rule_11 Rule_12 Rule_13 Rule_14 Rule_15 Rule_16 Rule_17 Rule_18 Rule_19 Rule_20 Rule_21 Rule_22 Rule_23 Rule_24 Rule_25 Rule_26 Rule_27 Rule_28 Rule_29 Rule_30 Rule_31 Rule_32 Rule_33 Rule_34 Rule_35 Rule_36 Rule_41 Rule_42 Rule_43 Rule_44 Rule_45 Rule_46 Rule_47 Rule_48 Rule_49 Rule_50 Rule_51 Rule_52 Rule_53 Rule_54 Rule_55 Rule_56 Rule_57 Rule_58 Rule_61 Rule_62 Rule_63 Rule_64 Rule_65 Rule_66 Rule_67 Rule_68 Rule_69 Rule_70

The 64 chemical reactions available in ChemoDOTS are based on a study by the Novartis Institutes for BioMedical Research (Hartenfeller et al., 2011). They are inspired by real-world chemistry and have been compiled in close collaboration with medicinal chemists to achieve high practical relevance.

The complete list of reactions along with their SMARTS representations is available at https://dx.doi.org/10.5281/zenodo.10776787.

Main Chemical Functions

 Important note

The reference molecule need to contain at least one of the following functions: Acid; Alcohol; Aldehyde; Alkene; Alkyne; Amidine; Amine; Boronate; Carboxylic Acid; Dicarbonyl; Ester; Hydrazine; Isocyanate; Isothiocyanate; Ketone; Nitrile; Organo Halide; Stannane; Sulfonylhalide; Sulfonamide; Tetrazole; Thioamide; Thiol.

The complete list of chemical functions along with their SMILES representations is available at https://dx.doi.org/10.5281/zenodo.10776787.

References

• Hartenfeller, M., Eberle, M., Meier, P., Nieto-Oberhuber, C., Altmann, K. H., Schneider, G., Jacoby, E., and Renner, S. (2011) A collection of robust organic synthesis reactions for in silico molecule design, J Chem Inf Model. 51, 3093-3098.