Cargando…

Analog series-based scaffolds: computational design and exploration of a new type of molecular scaffolds for medicinal chemistry

AIM: Computational design of and systematic search for a new type of molecular scaffolds termed analog series-based scaffolds. MATERIALS & METHODS: From currently available bioactive compounds, analog series were systematically extracted, key compounds identified and new scaffolds isolated from...

Descripción completa

Detalles Bibliográficos
Autores principales: Dimova, Dilyana, Stumpfe, Dagmar, Hu, Ye, Bajorath, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Future Science Ltd 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5242210/
https://www.ncbi.nlm.nih.gov/pubmed/28116132
http://dx.doi.org/10.4155/fsoa-2016-0058
Descripción
Sumario:AIM: Computational design of and systematic search for a new type of molecular scaffolds termed analog series-based scaffolds. MATERIALS & METHODS: From currently available bioactive compounds, analog series were systematically extracted, key compounds identified and new scaffolds isolated from them. RESULTS: Using our computational approach, more than 12,000 scaffolds were extracted from bioactive compounds. CONCLUSION: A new scaffold definition is introduced and a computational methodology developed to systematically identify such scaffolds, yielding a large freely available scaffold knowledge base.