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

SUBMITTER: Dimova D 

PROVIDER: S-EPMC5905608 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature