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  1. Article ; Online: Convergent QSAR Models for the Prediction of Cruzain Inhibitors.

    Gonçalves, Rafael Bello / Ferraz, Witor Ribeiro / Calil, Raisa Ludmila / Scotti, Marcus Tullius / Trossini, Gustavo Henrique Goulart

    ACS omega

    2023  Volume 8, Issue 42, Page(s) 38961–38982

    Abstract: Chagas disease is a parasitosis caused ... ...

    Abstract Chagas disease is a parasitosis caused by
    Language English
    Publishing date 2023-10-13
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c03376
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Absorption matters: A closer look at popular oral bioavailability rules for drug approvals.

    Caminero Gomes Soares, Artur / Marques Sousa, Gustavo Henrique / Calil, Raisa Ludmila / Goulart Trossini, Gustavo Henrique

    Molecular informatics

    2023  Volume 42, Issue 11, Page(s) e202300115

    Abstract: This study examines how two popular drug-likeness concepts used in early development, Lipinski Rule of Five (Ro5) and Veber's Rules, possibly affected drug profiles of FDA approved drugs since 1997. Our findings suggest that when all criteria are applied, ...

    Abstract This study examines how two popular drug-likeness concepts used in early development, Lipinski Rule of Five (Ro5) and Veber's Rules, possibly affected drug profiles of FDA approved drugs since 1997. Our findings suggest that when all criteria are applied, relevant compounds may be excluded, addressing the harmfulness of blindly employing these rules. Of all oral drugs in the period used for this analysis, around 66 % conform to the RO5 and 85 % to Veber's Rules. Molecular Weight and calculated LogP showed low consistent values over time, apart from being the two least followed rules, challenging their relevance. On the other hand, hydrogen bond related rules and the number of rotatable bonds are amongst the most followed criteria and show exceptional consistency over time. Furthermore, our analysis indicates that topological polar surface area and total count of hydrogen bonds cannot be used as interchangeable parameters, contrary to the original proposal. This research enhances the comprehension of drug profiles that were FDA approved in the post-Lipinski period. Medicinal chemists could utilize these heuristics as a limited guide to direct their exploration of the oral bioavailability chemical space, but they must also steer the wheel to break these rules and explore different regions when necessary.
    MeSH term(s) Biological Availability ; Drug Approval ; Hydrogen Bonding ; Molecular Weight
    Language English
    Publishing date 2023-08-31
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2537668-8
    ISSN 1868-1751 ; 1868-1743
    ISSN (online) 1868-1751
    ISSN 1868-1743
    DOI 10.1002/minf.202300115
    Database MEDical Literature Analysis and Retrieval System OnLINE

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