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Search over 12,000 high-quality 3-D single protein structures and predicted multi-protein structures for specific functions.

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Search over 2 million small molecule compounds and their properties, including the Broad, ChEMBL, marine and foodome groups.

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  • Models/methods: Molecular docking
  • Single-point GBSA
  • “Fusion” machine learning model
  • MD-trajectory-average GBSA
  • Safety and pharmacokinetic property predictions
AuspicesThis work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
LicenseData on this site is made available under the Creative Commons BY 4.0 license.
Disclaimer This document was prepared as an account of work sponsored by an agency of the United States government. Neither the United States government nor Lawrence Livermore National Security, LLC, nor any of their employees makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States government or Lawrence Livermore National Security, LLC. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States government or Lawrence Livermore National Security, LLC, and shall not be used for advertising or product endorsement purposes.
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DOI: 10.11578/1969730 LLNL-WEB-837242