Searchable database of frequent R-groups in medicinal chemistry and their preferred replacements

In compound optimization, analogue series (ASs) are generated by introducing different R-groups (substituents, functional groups) at specific substitution sites. Systematic investigations of R-groups in medicinal chemistry have so far been rare. We have carried out a large-scale computational analysis of R-groups on the basis of ASs covering currently available bioactive compounds (Takeuchi et al., 2021). With the aid of a network data structure, frequently used R-groups and preferred replacements were identified. On the basis of these data, R-group replacement hierarchies were derived and organized in a searchable database that is made freely available. This contribution complements our systematic analysis (Takeuchi et al., 2021) by specifying the data we have generated and detailing their open access deposition.