Publications by authors named "Roger Sayle"

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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, Roger A Sayle

J Chem Inf Model· December 2020

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Technical implications of new IUPAC elements in cheminformatics.
John W Mayfield, Roger A Sayle

J Cheminform· February 2017

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Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall.
Daniel M Lowe, Noel M O'Boyle, Roger A Sayle

Database (Oxford)· January 2017

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Practical applications of matched series analysis: SAR transfer, binding mode suggestion and data point validation.
Peter Hunt, Matthew Segall, Noel O'Boyle, Roger Sayle

Future Med Chem· January 2017

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Comparing structural fingerprints using a literature-based similarity benchmark.
Noel M O'Boyle, Roger A Sayle

J Cheminform· July 2016

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Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter.
Nadine Schneider, Daniel M Lowe, Roger A Sayle, Michael A Tarselli, Gregory A Landrum

J Med Chem· May 2016

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Get Your Atoms in Order--An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm.
Nadine Schneider, Roger A Sayle, Gregory A Landrum

J Chem Inf Model· October 2015

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Annotated chemical patent corpus: a gold standard for text mining.
Saber A Akhondi, Alexander G Klenner, Christian Tyrchan, Anil K Manchala, Kiran Boppana, Roger Sayle

PLoS One· June 2015

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The CHEMDNER corpus of chemicals and drugs and its annotation principles.
Martin Krallinger, Obdulia Rabal, Florian Leitner, Miguel Vazquez, David Salgado, Roger A Sayle

J Cheminform· March 2015

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LeadMine: a grammar and dictionary driven approach to entity recognition.
Daniel M Lowe, Roger A Sayle

J Cheminform· March 2015

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Corrections to "development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity".
Nadine Schneider, Daniel M Lowe, Roger A Sayle, Gregory A Landrum

J Chem Inf Model· February 2015

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Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity.
Nadine Schneider, Daniel M Lowe, Roger A Sayle, Gregory A Landrum

J Chem Inf Model· January 2015

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Using matched molecular series as a predictive tool to optimize biological activity.
Noel M O'Boyle, Jonas Boström, Roger A Sayle, Adrian Gill

J Med Chem· March 2014

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What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry.
Noel M O'Boyle, Roger Sayle, Jonas Boström

J Cheminform· March 2014

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A universal indicator dye pH assay for crystallization solutions and other high-throughput applications.
Janet Newman, Roger A Sayle, Vincent J Fazio

Acta Crystallogr D Biol Crystallogr· August 2012

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On the need for an international effort to capture, share and use crystallization screening data.
Janet Newman, Evan E Bolton, Jochen Müller-Dieckmann, Vincent J Fazio, D Travis Gallagher, Roger A Sayle

Acta Crystallogr Sect F Struct Biol Cryst Commun· March 2012

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Improved chemical text mining of patents with infinite dictionaries and automatic spelling correction.
Roger Sayle, Paul Hongxing Xie, Sorel Muresan

J Chem Inf Model· January 2012

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So you think you understand tautomerism?
Roger A Sayle

J Comput Aided Mol Des· June 2010

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Foreign language translation of chemical nomenclature by computer.
Roger Sayle

J Chem Inf Model· March 2009

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Lingos, finite state machines, and fast similarity searching.
J Andrew Grant, James A Haigh, Barry T Pickup, Anthony Nicholls, Roger A Sayle

J Chem Inf Model· November 2006

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Electrostatic evaluation of isosteric analogues.
Roger Sayle, Anthony Nicholls

J Comput Aided Mol Des· April 2006

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