Fragment Libraries Designed to Be Functionally Diverse Recover Protein Binding Information More Efficiently Than Standard Structurally Diverse Libraries
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DOI: 10.1021/acs.jmedchem.2c01004
Abstract: Current fragment-based drug design relies on the efficient exploration of chemical space though the use of structurally diverse libraries of small fragments. However, structurally dissimilar compounds can exploit the same interactions on a target, and… read more here.
Keywords: information; diverse libraries; structurally diverse; functionally diverse ... See more keywords
Critical Features of Fragment Libraries for Protein Structure Prediction
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DOI: 10.1371/journal.pone.0170131
Abstract: The use of fragment libraries is a popular approach among protein structure prediction methods and has proven to substantially improve the quality of predicted structures. However, some vital aspects of a fragment library that influence… read more here.
Keywords: libraries protein; protein structure; fragment libraries; structure ... See more keywords