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 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.