A Fragment Library of Natural Products and its Comparative Chemoinformatic Characterization
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Informatics"
DOI: 10.1002/minf.202000050
Abstract: We report a comprehensive fragment library with 205,903 fragments derived from the recently published Collection of Open Natural Products (COCONUT) data set with more than 400,000 non‐redundant natural products. The natural products‐based fragment library was… read more here.
Keywords: natural products; fragments derived; comparative chemoinformatic; library natural ... See more keywords
A Generalized Attraction-Repulsion Potential and Revisited Fragment Library Improves PEP-FOLD Peptide Structure Prediction.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01293
Abstract: Fast and accurate structure prediction is essential to the study of peptide function, molecular targets, and interactions and has been the subject of considerable efforts in the past decade. In this work, we present improvements… read more here.
Keywords: pep fold; structure; fragment library; peptide structure ... See more keywords
X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.2c01044
Abstract: Fragment-based drug discovery (FBDD) has become an established method for the identification of efficient starting points for drug discovery programs. In recent years, electrophilic fragment screening has garnered increased attention from both academia and industry… read more here.
Keywords: development; inhibitor; electrophilic fragment; fragment library ... See more keywords