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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Future Science Ltd
2016
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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 |
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. |
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