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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.

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