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Bounds and Algorithms for Fast Exact Searches of Chemical Fingerprints in Linear and Sublinear Time

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Outgoing claims: the papers this work cites, builds on, or argues with.

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The art and practice of structure-based drug design: A molecular modeling perspective
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Information Retrieval
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Graph kernels for chemical informatics
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VisualiSAR: a Web-based application for clustering, structure browsing, and structure–activity relationship study
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Definition and role of similarity concepts in the chemical and physical sciences
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Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys
inferredcites →https://doi.org/10.1021/ci0400819openalex-snapshot
Similarity Search Profiling Reveals Effects of Fingerprint Scaling in Virtual Screening
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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
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Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets
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On the Properties of Bit String-Based Measures of Chemical Similarity
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
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Features of similarity.
inferredcites →https://doi.org/10.1093/bioinformatics/bti1055openalex-snapshot
Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity
inferredcites →https://doi.org/10.1093/bioinformatics/bti683openalex-snapshot
ChemDB: a public database of small molecules and related chemoinformatics resources
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A Modification of the Jaccard–Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings
inferredcites →https://doi.org/10.2174/1386207024607338openalex-snapshot
Grouping of Coefficients for the Calculation of Inter-Molecular Similarity and Dissimilarity using 2D Fragment Bit-Strings

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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MOLECULAR SIMILARITY ANALYSIS
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METHODS FOR SIMILARITY-BASED VIRTUAL SCREENING
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