An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications.

ABSTRACT: Organizing and partitioning sets of chemical structures is of considerable practical significance, e.g., in compound library analysis and the postprocessing of screening hit lists. Approaches such as unsupervised clustering are computationally demanding and dataset-dependent; on the other hand, rule-based methods, such as those based on Murcko scaffolds, have linear time complexity but are often too fine-grained, leading to a large number of singletons or sparsely populated classes. An alternative rule-based method that seeks to achieve an optimal balance when grouping compounds into sets is the 'Scaffold Identification and Naming System' (SCINS). To facilitate public use of this previously published method, here, we provide an open-source Python implementation of SCINS, dependent only on

SUBMITTER: Petrov KP 

PROVIDER: S-EPMC11523071 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature