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The Interweaving of Cheminformatics and HTS
2010The aim of this chapter is to describe the stages of early drug discovery that can be assisted by techniques commonly used in the field of cheminformatics. In fact, cheminformatics tools can be applied all the way from the design of compound libraries and the analysis of HTS results, to the discovery of functional relationships between compounds and ...
Anne, Kümmel, Christian N, Parker
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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, 2021Kristen Fulfer +2 more
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Cheminformatics in Natural Product-Based Drug Discovery
Molecular Informatics, 2020Ya Chen, Johannes Kirchmair
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Cheminformatics for Accelerated Design of Chemical Admixtures
Cement and Concrete Research, 2020Newell R Washburn +2 more
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