Zobrazeno 1 - 10 of 10 pro vyhledávání: '"Daniel M. Lowe"'
1
Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists’ Bread and Butter
Autor: Michael A. Tarselli, Nadine Schneider, Gregory A. Landrum, Roger A. Sayle, Daniel M. Lowe
Publikováno v: Journal of Medicinal Chemistry. 59:4385-4402
Multiple recent studies have focused on unraveling the content of the medicinal chemist's toolbox. Here, we present an investigation of chemical reactions and molecules retrieved from U.S. patents over the past 40 years (1976-2015). We used a sophist
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bd73851eb910bbd0c6897f592c159b4
https://doi.org/10.1021/acs.jmedchem.6b00153
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2
Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall
Autor: Noel M. O'Boyle, Roger A. Sayle, Daniel M. Lowe
Publikováno v: Database: The Journal of Biological Databases and Curation
Awareness of the adverse effects of chemicals is important in biomedical research and healthcare. Text mining can allow timely and low-cost extraction of this knowledge from the biomedical literature. We extended our text mining solution, LeadMine, t
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49e3abb1144476a95625ba2acb3f7c36
http://europepmc.org/articles/PMC4825350
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3
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS
Autor: Antony J. Williams, Igor V. Tetko, Daniel M. Lowe
Publikováno v: J. Cheminformatics 8:2 (2016)
Journal of Cheminformatics
Background Melting point (MP) is an important property in regards to the solubility of chemical compounds. Its prediction from chemical structure remains a highly challenging task for quantitative structure–activity relationship studies. Success in
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4913df30c6770637fb0c17d7b4be7a5
https://push-zb.helmholtz-muenchen.de/frontdoor.php?source_opus=47758
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4
ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters
Autor: Paul Gleeson, Daniel M. Lowe, Gianpaolo Bravi, Sandeep Modi
Publikováno v: Bioorganic & Medicinal Chemistry. 17:5906-5919
A systematic analysis of data generated in key in vitro assays within GSK has been undertaken to identify what impact a range of common substituents have on a range of ADMET parameters. These include; P450 1A2, 2C9, 2C19, 2D6 and 3A4 inhibition, hERG
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::364a06760fc89a126fa6d6e42a3ada89
https://doi.org/10.1016/j.bmc.2009.07.002
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5
The CHEMDNER corpus of chemicals and drugs and its annotation principles
Autor: Thaer M. Dieb, Matthias Irmer, Buzhou Tang, Shuo Xu, Yanan Lu, Rafal Rak, Madian Khabsa, Caglar Ata, Isabel Segura-Bedmar, Riza Theresa Batista-Navarro, Donghong Ji, Lutz Weber, Tim Rocktäschel, Hong-Jie Dai, Daniel M. Lowe, Miguel Vazquez, Roger A. Sayle, Hongfang Liu, Saber A. Akhondi, Martin Krallinger, Paloma Martínez, Marko Bajec, Keun Ho Ryu, Julen Oyarzabal, Zhiyong Lu, Torsten Huber, Karin Verspoor, Richard Tzong-Han Tsai, Masaharu Yoshioka, Rui Alves, Slavko Žitnik, David Campos, Florian Leitner, Asif Ekbal, David Salgado, Miji Choi, Obdulia Rabal, Andre Lamurias, Senthil Nathan, Robert Leaman, Anabel Usié, Hua Xu, S. V. Ramanan, Sérgio Matos, Tsendsuren Munkhdalai, Tolga Can, Utpal Kumar Sikdar, Jan A. Kors, C. Lee Giles, Alfonso Valencia, Francisco M. Couto, Komandur Elayavilli Ravikumar, Xin An
Publikováno v: Journal of Cheminformatics, ISSN 1758-2946, 2015, Vol. 7, No. 1
Repositorio Abierto de la UdL
Universitad de Lleida
Journal of Cheminformatics
Recercat. Dipósit de la Recerca de Catalunya
instname
Journal of Cheminformatics, 7(suppl):S2. Chemistry Central
Dadun. Depósito Académico Digital de la Universidad de Navarra
Archivo Digital UPM
Universidad Politécnica de Madrid
The automatic extraction of chemical information from text requires the recognition of chemical entity mentions as one of its key steps. When developing supervised named entity recognition (NER) systems, the availability of a large, manually annotate
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4706ccb2aeaf76c0f9cfebc9318cbb8f
https://oa.upm.es/41177/
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6
Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity
Autor: Daniel M. Lowe, Gregory A. Landrum, Roger A. Sayle, Nadine Schneider
Publikováno v: Journal of chemical information and modeling. 55(1)
Fingerprint methods applied to molecules have proven to be useful for similarity determination and as inputs to machine-learning models. Here, we present the development of a new fingerprint for chemical reactions and validate its usefulness in build
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23d05ce9a837ddf85baf506b25157e03
https://pubmed.ncbi.nlm.nih.gov/25647286
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7
Annotated chemical patent corpus: a gold standard for text mining
Autor: Sorel Muresan, Saber A. Akhondi, Kiran Boppana, Daniel M. Lowe, Marc Zimmermann, Anil Kumar Manchala, Jan A. Kors, Sarma A.R.P. Jagarlapudi, Roger A. Sayle, Alexander Klenner, Christian Tyrchan
Publikováno v: PLoS ONE
PLoS One (print), 9(9). Public Library of Science
PLoS ONE, Vol 9, Iss 9, p e107477 (2014)
Exploring the chemical and biological space covered by patent applications is crucial in early-stage medicinal chemistry activities. Patent analysis can provide understanding of compound prior art, novelty checking, validation of biological assays, a
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebaefb188eb6c6626593fd2179a50634
https://pubmed.ncbi.nlm.nih.gov/25268232
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8
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
Autor: Christoph Steinbeck, Nina Jeliazkova, Adam L. Tenderholt, Ola Spjuth, Karol M. Langner, Samuel E. Adams, Rajarshi Guha, Dmitry Pavlov, Peter Murray-Rust, Geoffrey R. Hutchison, Jonathan Alvarsson, Jean-Claude Bradley, Robert M. Hanson, Daniel M. Lowe, Andrew S. Lang, Kevin J. Theisen, David Lonie, Igor V. Filippov, Marcus D. Hanwell, Jérôme Pansanel, Egon Willighagen, Noel M. O'Boyle, Craig A. James
Publikováno v: Journal of Cheminformatics, Vol 3, Iss 1, p 37 (2011)
Journal of Cheminformatics, 3(1). BioMed Central Ltd
Journal of Cheminformatics
Background The Blue Obelisk movement was established in 2005 as a response to the lack of Open Data, Open Standards and Open Source (ODOSOS) in chemistry. It aims to make it easier to carry out chemistry research by promoting interoperability between
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08cf27a62a66528b2a573b5335299201
http://www.jcheminf.com/content/3/1/37
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10
LeadMine: a grammar and dictionary driven approach to entity recognition
Autor: Daniel M. Lowe, Roger A. Sayle
Publikováno v: Journal of Cheminformatics
Background Chemical entity recognition has traditionally been performed by machine learning approaches. Here we describe an approach using grammars and dictionaries. This approach has the advantage that the entities found can be directly related to a
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a83e1f5dbd42c48106998ad1a3e7706
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