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Ultra-large chemical libraries are reaching 10s to 100s of billions of molecules.
The generation of a unique machine description for chemical structures-a technique developed at chemical abstracts service
H. L. Morgan · 1965
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Space/time trade-offs in hash coding with allowable errors
Burton H. Bloom · 1970
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Development of a spelling list
M. McIlroy · 1982
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The MD4 Message-Digest Algorithm
Ronald L. Rivest · 1992
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The MD5 Message-Digest Algorithm
Ronald L. Rivest · 1992
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Reoptimization of mdl keys for use in drug discovery
Joseph L. Durant, Burton A. Leland, Douglas R. Henry, and James G. Nourse · 2002
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Network Applications of Bloom Filters: A Survey
Andrei Broder and Michael Mitzenmacher · 2004
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Bloom filters in probabilistic verification
Peter C Dillinger <peterd@cc.gatech.edu> Panagiotis Manolios <manolios@cc.gatech.edu> · 2004
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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
T. Liu, Y. Lin, X. Wen, R. N. Jorissen, and M. K. Gilson · 2007
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Chapter 5 - hash functions
Tom St Denis and Simon Johnson · 2007
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From virtuality to reality - Virtual screening in lead discovery and lead optimization: a medicinal chemistry perspective
Ulrich Rester · 2008
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Count-min sketch., 2009
Graham Cormode · 2009
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Nice bloom filter application, 2010
Alex Yakunin · 2010
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ChemSpider: An Online Chemical Information Resource
Harry E. Pence and Antony Williams · 2010
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Don’t thrash: how to cache your hash on flash
Michael A Bender, Martin Farach-Colton, Rob Johnson, Bradley C Kuszmaul, Dzejla Medjedovic, Pablo Montes, Pradeep Shetty, Richard P Spillane, and Erez Zadok · 2011
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Theory and practice of bloom filters for distributed systems
Sasu Tarkoma, Christian Esteve Rothenberg, and Eemil Lagerspetz · 2012
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SureChEMBL: a large-scale, chemically annotated patent document database
George Papadatos, Mark Davies, Nathan Dedman, Jon Chambers, Anna Gaulton, James Siddle, Richard Koks, Sean A. Irvine, Joe Pettersson, Nicko Goncharoff, Anne Hersey, and John P. Overington · 2016
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Surechembl: a large-scale, chemically annotated patent document database
George Papadatos, Mark Davies, Nathan Dedman, Jon Chambers, Anna Gaulton, James Siddle, Richard Koks, Sean A Irvine, Joe Pettersson, Nicko Goncharoff, et al · 2016
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BitFunnel: Revisiting Signatures for Search
Bob Goodwin, Michael Hopcroft, Dan Luu, Alex Clemmer, Mihaela Curmei, Sameh Elnikety, and Yuxiong He · 2017
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A neural data structure for novelty detection
Sanjoy Dasgupta, Timothy C. Sheehan, Charles F. Stevens, and Saket Navlakha · 2018
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One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome
Alice Capecchi, Daniel Probst, and Jean-Louis Reymond · 2020
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ChEMBL: a large-scale bioactivity database for drug discovery
A. Gaulton, L. J. Bellis, A. P. Bento, J. Chambers, M. Davies, A. Hersey, Y. Light, S. McGlinchey, D. Michalovich, B. Al-Lazikani, and J. P. Overington · 2012
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Cuckoo filter: Practically better than bloom
Bin Fan, Dave G. Andersen, Michael Kaminsky, and Michael D. Mitzenmacher · 2014
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What are Bloom filters?, July 2015
Jamie Talbot · 2015
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An overview of molecular fingerprint similarity search in virtual screening
Ingo Muegge and Prasenjit Mukherjee · 2016
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Zinc20—a free ultralarge-scale chemical database for ligand discovery
John J Irwin, Khanh G Tang, Jennifer Young, Chinzorig Dandarchuluun, Benjamin R Wong, Munkhzul Khurelbaatar, Yurii S Moroz, John Mayfield, and Roger A Sayle
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COCONUT online: Collection of Open Natural Products database
Maria Sorokina, Peter Merseburger, Kohulan Rajan, Mehmet Aziz Yirik, and Christoph Steinbeck · 2021
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molbloom: quick assessment of compound purchasability with bloom filters, 12 2022
Andrew D White · 2022
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PubChem 2023 update
Sunghwan Kim, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, Benjamin A Shoemaker, Paul A Thiessen, Bo Yu, Leonid Zaslavsky, Jian Zhang, and Evan E Bolton · 2023
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Bloom filter, 2 2023
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The FNV Non-Cryptographic Hash Algorithm
Glenn Fowler, Landon Curt Noll, Kiem-Phong Vo, Donald E. Eastlake 3rd, and Tony Hansen · 2023
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