Analog Series-Based Scaffolds: Computational Design and Exploration of a New Type of Molecular Scaffolds for Medicinal Chemistry
Dilyana Dimova, Dagmar Stumpfe, Ye Hu, Jürgen Bajorath · Future Science OA · 2016
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.