Abstract
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.
Highlights
Results r More than 20,000 second-generation analog series-based (ASB) scaffolds were extracted from compounds
This means that two MMSs must share
which therefore participates in two RMMPs
Summary
Study concept & methodological extensions The ASB scaffold approach was extended to generalize ASB scaffolds, in other words, derive them from ASs containing single as well as multiple substitution sites. In this example, an AS yielding five RMMP cores is shown. ASs consisting of multiple MMSs yield multiple nonredundant RMMP cores In these cases, analogs shared between MMSs are identified and substitution sites are transferred from nonredundant cores to shared analogs. From shared compounds with mapped substitution sites, a second-generation ASB scaffold of a given AS is derived that captures multiple substitution sites Confined compound coverage by ASs with single substitution sites provided further motivation for generalizing the ASB scaffold concept.
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