Name
Abstract | ||
|---|---|---|
Extended-connectivity fingerprints (ECFPs) are a novel class of topological fingerprints for molecular characterization. Historically, topological fingerprints were developed for substructure and similarity searching. ECFPs were developed specifically for structure-activity modeling. ECFPs are circular fingerprints with a number of useful qualities: they can be very rapidly calculated; they are not predefined and can represent an essentially infinite number of different molecular features (including stereochemical information); their features represent the presence of particular substructures, allowing easier interpretation of analysis results; and the ECFP algorithm can be tailored to generate different types of circular fingerprints, optimized for different uses. While the use of ECFPs has been widely adopted and validated, a description of their implementation has not previously been presented in the literature. |
Year | DOI | Venue |
|---|---|---|
2010 | 10.1021/ci100050t | Journal of Chemical Information and Modeling |
Field | DocType | Volume |
Data mining,chEMBL,Molecular Fingerprint,Computer science,Bioinformatics,Substructure | Journal | 50 |
Issue | ISSN | Citations |
5 | 1549-960X | 187 |
PageRank | References | Authors |
5.88 | 0 | 2 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| David Rogers | 1 | 286 | 49.61 |
| Mathew Hahn | 2 | 203 | 8.03 |