R-group replacement database for medicinal chemistry

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:...

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Detalles Bibliográficos
Autores principales: Takeuchi, Kosuke, Kunimoto, Ryo, Bajorath, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Future Science Ltd 2021
Materias:
Data Note
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8288244/
https://www.ncbi.nlm.nih.gov/pubmed/34295541
http://dx.doi.org/10.2144/fsoa-2021-0062
Descripción
Sumario: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.

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