Collection of analog series-based scaffolds from public compound sources.

ABSTRACT

AIM: Providing a large and freely available in silico collection of analog series-based (ASB) scaffolds for computational design and medicinal chemistry applications. METHODOLOGY: Using a recently introduced computational method, ASB scaffolds with single and multiple substitution sites were systematically isolated from publicly available active compounds. DATA A total of 23,791 unique ASB scaffolds are made available in an organized and machine-readable form as an open access deposition. For each ASB scaffold, the number of analogs it represents is also provided. NEXT STEPS: The freely available collection of ASB scaffolds will be further analyzed to explore different types of scaffold relationships. The ASB scaffold collection will periodically be updated.