Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 36 (4) , 862-871
- https://doi.org/10.1021/ci950169+
Abstract
An algorithm, Stigmata, is described, which extracts structural commonalities from chemical datasets. It is discussed using several illustrative examples and a pharmaceutically interesting set of dopamine D2 agonists. The commonalities are determined using two-dimensional topological chemical descriptions and are incorporated into the key feature of the algorithm, the modal fingerprint. Flexibility is built into the algorithm by means of a user-defined threshold value, which affects the information content of the modal fingerprint. The use of the modal fingerprint as a diversity assessment tool, as a database similarity query, and as a basis for color mapping the determined commonalities back onto the chemical structures is demonstrated.Keywords
This publication has 11 references indexed in Scilit:
- CHORTLES: A Method for Representing Oligomeric and Template-Based MixturesJournal of Chemical Information and Computer Sciences, 1995
- Enhancing the diversity of a corporate database using chemical database clustering and analysisJournal of Computer-Aided Molecular Design, 1995
- Using a Genetic Algorithm To Suggest Combinatorial LibrariesJournal of Chemical Information and Computer Sciences, 1995
- CHUCKLES: A method for representing and searching peptide and peptoid sequences on both monomer and atomic levelsJournal of Chemical Information and Computer Sciences, 1994
- CAVEAT: A program to facilitate the design of organic moleculesJournal of Computer-Aided Molecular Design, 1994
- An algorithm for the multiple common subgraph problemJournal of Chemical Information and Computer Sciences, 1992
- Molecular substructure similarity searching: efficient retrieval in two-dimensional structure databasesJournal of Chemical Information and Computer Sciences, 1992
- Hyperstructure model for chemical structure handling: generation and atom-by-atom searching of hyperstructuresJournal of Chemical Information and Computer Sciences, 1992
- SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesJournal of Chemical Information and Computer Sciences, 1988
- Computer storage and retrieval of generic chemical structures in patents. 7. Parallel simulation of a relaxation algorithm for chemical substructure searchJournal of Chemical Information and Computer Sciences, 1986