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Graph Neural Networks in Cheminformatics
2021Graph neural networks represent nowadays the most effective machine learning technology in the biochemistry domain. Learning on the huge amount of chemical data can take an important part in finding new molecules or new drugs, which is a crucial research work in cheminformatics.
H. N. Tran Tran +4 more
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Cheminformatic Tools for Medicinal Chemists
Journal of Medicinal Chemistry, 2010IntroductionCheminformatics can be broadly described as any attempttousechemicalinformationtoinfertherelationshipsbetweenor attributes of chemical structures. From a drug discoveryperspective, cheminformatic principles can be applied fromthe earliest stages of lead discovery (e.g., chemical similarityand library design) to lead optimization (e.g., QSAR
Steven W, Muchmore +3 more
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Using Cheminformatics in Drug Discovery
2015This chapter illustrates how cheminformatics can be applied to designing novel compounds that are active at the primary target and have good predicted ADMET properties. Examples of various cheminformatics techniques are illustrated in the process of designing inhibitors that inhibit both cyclooxygenase isoforms but are more potent toward COX-2.
Michael S, Lawless +3 more
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Presentation to NAMs Training Workshop on April 24-25, 2024 in Durham, NCScience Inventory, CCTE products: https://cfpub.epa.gov/si/si_public_search_results.cfm?advSearch=true&showCriteria=2&keyword=CCTE&TIMSType=&TIMSSubTypeID=&epaNumber=&ombCat=Any&dateBeginPublishedPresented=07/01/2017&dateEndPublishedPresented=& ...
Martin, Todd, Williams, Antony
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Martin, Todd, Williams, Antony
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Advancement in Microbial Cheminformatics
Current Topics in Medicinal Chemistry, 2019Anuraj, Nayarisseri +1 more
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Teaching Cheminformatics through a Collaborative Intercollegiate Online Chemistry Course (OLCC)
Journal of Chemical Education, 2021Sunghwan Kim +2 more
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Cheminformatics in Natural Productâbased Drug Discovery
Molecular Informatics, 2020Ya Chen, Johannes Kirchmair
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Cheminformatics for accelerated design of chemical admixtures
Cement and Concrete Research, 2020Christopher M Childs +2 more
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AIMSim: An accessible cheminformatics platform for similarity operations on chemicals datasets
Computer Physics Communications, 2023Himaghna Bhattacharjee +2 more
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