%0 Journal Article %1 Rogers2010ECFP %A Rogers, David %A Hahn, Mathew %D 2010 %J Journal of Chemical Information and Modeling %K chemoinformatics graph-theory molecular-descriptors molecule-topological-descriptors %N 5 %P 742-754 %R 10.1021/ci100050t %T Extended-Connectivity Fingerprints %U http://dx.doi.org/10.1021/ci100050t %V 50 %X 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.

@article{Rogers2010ECFP, 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. }, added-at = {2017-02-22T23:03:16.000+0100}, author = {Rogers, David and Hahn, Mathew}, biburl = {https://www.bibsonomy.org/bibtex/2a4983270b96f6f357bb69c3b7e267038/salotz}, description = {Extended-Connectivity Fingerprints - Journal of Chemical Information and Modeling (ACS Publications)}, doi = {10.1021/ci100050t}, eprint = {http://dx.doi.org/10.1021/ci100050t}, interhash = {fe8c057b062de3cf75a08cc0cef8f867}, intrahash = {a4983270b96f6f357bb69c3b7e267038}, journal = {Journal of Chemical Information and Modeling}, keywords = {chemoinformatics graph-theory molecular-descriptors molecule-topological-descriptors}, note = {PMID: 20426451}, number = 5, pages = {742-754}, timestamp = {2017-02-22T23:03:16.000+0100}, title = {Extended-Connectivity Fingerprints}, url = {http://dx.doi.org/10.1021/ci100050t}, volume = 50, year = 2010 }