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      Metabolic stability studies of lead compounds supported by separation techniques and chemometrics analysis

      1 , 1
      Journal of Separation Science
      Wiley

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          admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties.

          Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties play key roles in the discovery/development of drugs, pesticides, food additives, consumer products, and industrial chemicals. This information is especially useful when to conduct environmental and human hazard assessment. The most critical rate limiting step in the chemical safety assessment workflow is the availability of high quality data. This paper describes an ADMET structure-activity relationship database, abbreviated as admetSAR. It is an open source, text and structure searchable, and continually updated database that collects, curates, and manages available ADMET-associated properties data from the published literature. In admetSAR, over 210,000 ADMET annotated data points for more than 96,000 unique compounds with 45 kinds of ADMET-associated properties, proteins, species, or organisms have been carefully curated from a large number of diverse literatures. The database provides a user-friendly interface to query a specific chemical profile, using either CAS registry number, common name, or structure similarity. In addition, the database includes 22 qualitative classification and 5 quantitative regression models with highly predictive accuracy, allowing to estimate ecological/mammalian ADMET properties for novel chemicals. AdmetSAR is accessible free of charge at http://www.admetexp.org.
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            Can the pharmaceutical industry reduce attrition rates?

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              The Nature of Statistical Learning Theory

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                Author and article information

                Contributors
                (View ORCID Profile)
                (View ORCID Profile)
                Journal
                Journal of Separation Science
                J. Sep. Sci.
                Wiley
                1615-9306
                1615-9314
                January 2021
                October 15 2020
                January 2021
                : 44
                : 1
                : 373-386
                Affiliations
                [1 ]Department of Pharmaceutical Chemistry Medical University of Gdańsk Gdańsk Poland
                Article
                10.1002/jssc.202000831
                1fc0b9e0-3e42-4025-b434-d72def254e85
                © 2021

                http://onlinelibrary.wiley.com/termsAndConditions#vor

                http://doi.wiley.com/10.1002/tdm_license_1.1

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