Computational design of new molecular scaffolds for medicinal chemistry, part II: generalization of analog series-based scaffolds

AIM: Extending and generalizing the computational concept of analog series-based (ASB) scaffolds. MATERIALS & METHODS: Methodological modifications were introduced to further increase the coverage of analog series (ASs) and compounds by ASB scaffolds. From bioactive compounds, ASs were systematically extracted and second-generation ASB scaffolds isolated. RESULTS: More than 20,000 second-generation ASB scaffolds with single or multiple substitution sites were extracted from active compounds, achieving more than 90% coverage of ASs. CONCLUSION: Generalization of the ASB scaffold approach has yielded a large knowledge base of scaffold-capturing compound series and target information.