Dataset Information
R-group replacement database for medicinal chemistry.
Ontology highlight
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 | 2021 Sep
REPOSITORIES: biostudies-literature
Publications
R-group replacement database for medicinal chemistry.
Future science OA 20210630 8
<h4>Aim</h4>Generation of an R-group replacement system for compound optimization in medicinal chemistry.<h4>Materials & methods</h4>From bioactive compounds, analogue series (ASs) were systematically extracted and from these ASs, all R-groups were isolated and further analyzed.<h4>Exemplary results & data</h4>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. A ...[more]