R-group replacement database for medicinal chemistry.

ABSTRACT:

Aim

Generation of an R-group replacement system for compound optimization in medicinal chemistry.

Materials & methods

From bioactive compounds, analogue series (ASs) were systematically extracted and from these ASs, all R-groups were isolated and further analyzed.

Exemplary results & data

From more than 17,000 ASs, more than 50,000 unique R-groups were isolated. For the 500 most frequently used R-groups, preferred replacements were identified and organized in hierarchies. All original data and an R-group replacement database are made available in an open access deposition.

Limitations & next steps

The searchable database has no limitations and can easily be modified using the source data we provide. The next step will be applying this R-group resource in practical medicinal chemistry projects as decision support.

SUBMITTER: Takeuchi K 

PROVIDER: S-EPMC8288244 | biostudies-literature |

REPOSITORIES: biostudies-literature