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.