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  1. Expanding automated multiconformer ligand modeling to macrocycles and fragments

    This article has 9 authors:
    1. Jessica Flowers
    2. Nathaniel Echols
    3. Galen J Correy
    4. Priyadarshini Jaishankar
    5. Takaya Togo
    6. Adam R Renslo
    7. Henry van den Bedem
    8. James S Fraser
    9. Stephanie A Wankowicz
    This article has been curated by 1 group:
    • Curated by eLife

      eLife Assessment

      The work presents a valuable extension of qFit-ligand, a computational method for modeling conformational heterogeneity of ligands in X-ray crystallography and cryo-EM density maps. The authors provide solid evidence of improved capabilities through careful validation against the previous version, particularly in expanding ligand sampling within conformational space. Such improvements suggest practical utility for challenging applications, including macrocyclic compound modeling and crystallographic drug fragment screening.

    Reviewed by Arcadia Science, eLife

    This article has 11 evaluationsAppears in 2 listsLatest version Latest activity