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.