Guided Iterative Substructure Search (GI-SSS) - A New Trick for an Old Dog
Related Experiment Video
Updated: Mar 16, 2026

Hierarchical and Programmable One-Pot Oligosaccharide Synthesis
Published on: September 6, 2019
1Boehringer Ingelheim Pharma GmbH & Co. KG, Discovery Research, Lead Identification and Optimization Support, Computational Chemistry, Birkendorfer Straße 65, 88397, Biberach an der Riss, Germany. nils.weskamp@boehringer-ingelheim.com.
Abstract:
Substructure search (SSS) is a fundamental technique supported by various chemical information systems. Many users apply it in an iterative manner: they modify their queries to shape the composition of the retrieved hit sets according to their needs. We propose and evaluate two heuristic extensions of SSS aimed at simplifying these iterative query modifications by collecting additional information during query processing and visualizing this information in an intuitive way. This gives the user a convenient feedback on how certain changes to the query would affect the retrieved hit set and reduces the number of trial-and-error cycles needed to generate an optimal search result. The proposed heuristics are simple, yet surprisingly effective and can be easily added to existing SSS implementations.
Related Concept Videos
Indeterminate Structure
Method of Sections: Problem Solving II
Statically Indeterminate Problem Solving
Heuristics
People often rely on heuristics when faced with an overload of information, limited time, low importance of the decision, limited information, or when a heuristic readily comes to mind. For...
Method of Sections: Problem Solving I
Structural Classification of Joints
A fibrous joint is where the adjacent bones are united by fibrous connective...

