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Blocked Inverted Indices for Exact Clustering of Large Chemical Spaces

https://doi.org/10.1021/ci500150t
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What this work says

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

inferredcites →https://doi.org/10.1007/978-1-4020-6291-9openalex-snapshot
An Introduction To Chemoinformatics
inferredcites →https://doi.org/10.1016/j.drudis.2011.02.011openalex-snapshot
State-of-the-art in ligand-based virtual screening
inferredcites →https://doi.org/10.1016/j.jmgm.2009.06.006openalex-snapshot
Clustering files of chemical structures using the Székely–Rizzo generalization of Ward's method
inferredcites →https://doi.org/10.1021/ci034207yopenalex-snapshot
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
inferredcites →https://doi.org/10.1021/ci0496797openalex-snapshot
LINGO, an Efficient Holographic Text Based Method To Calculate Biophysical Properties and Intermolecular Similarities
inferredcites →https://doi.org/10.1021/ci0500029openalex-snapshot
A Hierarchical Clustering Approach for Large Compound Libraries
inferredcites →https://doi.org/10.1021/ci100050topenalex-snapshot
Extended-Connectivity Fingerprints
inferredcites →https://doi.org/10.1021/ci100437eopenalex-snapshot
Using Inverted Indices for Accelerating LINGO Calculations
inferredcites →https://doi.org/10.1021/ci200235eopenalex-snapshot
Anatomy of High-Performance 2D Similarity Calculations
inferredcites →https://doi.org/10.1021/ci200552ropenalex-snapshot
Speeding Up Chemical Searches Using the Inverted Index: The Convergence of Chemoinformatics and Text Search Methods
inferredcites →https://doi.org/10.1021/ci3001277openalex-snapshot
ZINC: A Free Tool to Discover Chemistry for Biology
inferredcites →https://doi.org/10.1021/ci300157mopenalex-snapshot
Automated Recycling of Chemistry for Virtual Screening and Library Design
inferredcites →https://doi.org/10.1021/ci800076sopenalex-snapshot
Speeding Up Chemical Database Searches Using a Proximity Filter Based on the Logical Exclusive OR
inferredcites →https://doi.org/10.1021/ci800325vopenalex-snapshot
Compressed Binary Bit Trees: A New Data Structure For Accelerating Database Searching
inferredcites →https://doi.org/10.1021/ci9001102openalex-snapshot
Finding Key Members in Compound Libraries by Analyzing Networks of Molecules Assembled by Structural Similarity
inferredcites →https://doi.org/10.1093/bioinformatics/16.9.815openalex-snapshot
BALL—rapid software prototyping in computational molecular biology
inferredcites →https://doi.org/10.1093/bioinformatics/btq067openalex-snapshot
Accelerated similarity searching and clustering of large compound sets by geometric embedding and locality sensitive hashing
inferredcites →https://doi.org/10.1093/comjnl/26.4.354openalex-snapshot
A Survey of Recent Advances in Hierarchical Clustering Algorithms
inferredcites →https://doi.org/10.1093/protein/9.11.1063openalex-snapshot
An automated approach for clustering an ensemble of NMR-derived protein structures into conformationally related subfamilies
inferredcites →https://doi.org/10.1109/t-c.1973.223640openalex-snapshot
Clustering Using a Similarity Measure Based on Shared Near Neighbors
inferredcites →https://doi.org/10.1145/1132956.1132959openalex-snapshot
Inverted files for text search engines
inferredcites →https://doi.org/10.1186/1471-2105-11-531openalex-snapshot
BALL - biochemical algorithms library 1.3
inferredcites →https://doi.org/10.1186/1758-2946-5-s1-p36openalex-snapshot
The FPS fingerprint format and chemfp toolkit
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
inferredcites →https://doi.org/10.5169/seals-266450openalex-snapshot
Étude comparative de la distribution florale dans une portion des Alpes et du Jura

What points at this work

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

inferred← citeshttps://doi.org/10.1002/jcc.26028openalex-snapshot
Feature vector clustering molecular pairs in computer simulations
inferred← citeshttps://doi.org/10.1007/s41060-017-0064-zopenalex-snapshot
Efficient identification of Tanimoto nearest neighbors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2019.03.044openalex-snapshot
Design, synthesis, and biological evaluation of novel pyrrolo[1,2-a]pyrazine derivatives
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00393openalex-snapshot
Benchmark on Indexing Algorithms for Accelerating Molecular Similarity Search
inferred← citeshttps://doi.org/10.1021/acs.jproteome.5b00749openalex-snapshot
MaRaCluster: A Fragment Rarity Metric for Clustering Fragment Spectra in Shotgun Proteomics
inferred← citeshttps://doi.org/10.1039/d5dd00030kopenalex-snapshot
BitBIRCH: efficient clustering of large molecular libraries
inferred← citeshttps://doi.org/10.1101/2024.08.10.607459openalex-snapshot
Efficient clustering of large molecular libraries
inferred← citeshttps://doi.org/10.1109/dsaa.2016.23openalex-snapshot
Efficient Identification of Tanimoto Nearest Neighbors
inferred← citeshttps://doi.org/10.1186/s13321-019-0398-8openalex-snapshot
The chemfp project
inferred← citeshttps://doi.org/10.14569/ijacsa.2019.0100505openalex-snapshot
Storage Consumption Reduction using Improved Inverted Indexing for Similarity Search on LINGO Profiles
inferred← citeshttps://doi.org/10.1517/17460441.2015.1060216openalex-snapshot
Progress in visual representations of chemical space
inferred← citeshttps://doi.org/10.26434/chemrxiv.8218517.v1openalex-snapshot
RISC and Dense Fingerprints
inferred← citeshttps://doi.org/10.54287/gujsa.1673755openalex-snapshot
A Novel Technique for Criteria Weighting in Multi-Criteria Decision-Making: Tanimoto Contrast Approach (TCA)
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