HEI - A Database of High Energy Intermediates for Docking
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To use chemistry to interpret and inform biology, using both structure-based methods such as virtual screening and chemical structure methods using fingerprints, clustering, and molecular similarity metrics.
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org! This area contains static files to support ZINC, DOCK, DUDE, SEA and other products. Each file is timestamped so you know how fresh it is. Supported by NIH GM71896 to BKS and JJI. We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this website. These files are provided in the hope that they will be useful, but you must use them at your own risk. 2D - 2D files for chemoinformatics.
org! This area contains static files to support ZINC, DOCK, DUDE, SEA and other products. Each file is timestamped so you know how fresh it is. Supported by NIH GM71896 to BKS and JJI. We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this website. These files are provided in the hope that they will be useful, but you must use them at your own risk. 2D - 2D files for chemoinformatics.
org! This area contains static files to support ZINC, DOCK, DUDE, SEA and other products. Each file is timestamped so you know how fresh it is. Supported by NIH GM71896 to BKS and JJI. We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this website. These files are provided in the hope that they will be useful, but you must use them at your own risk. 2D - 2D files for chemoinformatics.
org! This area contains static files to support ZINC, DOCK, DUDE, SEA and other products. Each file is timestamped so you know how fresh it is. Supported by NIH GM71896 to BKS and JJI. We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this website. These files are provided in the hope that they will be useful, but you must use them at your own risk. 2D - 2D files for chemoinformatics.
org! This area contains static files to support ZINC, DOCK, DUDE, SEA and other products. Each file is timestamped so you know how fresh it is. Supported by NIH GM71896 to BKS and JJI. We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this website. These files are provided in the hope that they will be useful, but you must use them at your own risk. 2D - 2D files for chemoinformatics.
org! This area contains static files to support ZINC, DOCK, DUDE, SEA and other products. Each file is timestamped so you know how fresh it is. Supported by NIH GM71896 to BKS and JJI. We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this website. These files are provided in the hope that they will be useful, but you must use them at your own risk. 2D - 2D files for chemoinformatics.
Commercially available molecules for virtual screening. Directory of useful decoys - release 2. Docking software - currently versions 6. People, Teaching and Other Stuff. Links to Third Party Tools. Please address issues to support at docking.
Commercially available molecules for virtual screening. Directory of useful decoys - release 2. Docking software - currently versions 6. People, Teaching and Other Stuff. Links to Third Party Tools. Please address issues to support at docking.
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HEI - A Database of High Energy Intermediates for DockingDESCRIPTION
A Database of High Energy Intermediates for Substrate Docking. Welcome to HEI, a database of high energy intermediates for docking. This first version of HEI anticipates a single reaction class, where the first step is nucleophilic attach of a hydroxide nucleophile leading to a high energy intermediate. Moreover, we have selected in this version only certain chemotypes that are known or thought to be recognized and turned over by amidohydrolases. HEI is provided by the Shoichet Laboratory. Future version.PARSED CONTENT
The web site hei.docking.org states the following, "A Database of High Energy Intermediates for Substrate Docking." I noticed that the website also said " Welcome to HEI, a database of high energy intermediates for docking." They also said " This first version of HEI anticipates a single reaction class, where the first step is nucleophilic attach of a hydroxide nucleophile leading to a high energy intermediate. Moreover, we have selected in this version only certain chemotypes that are known or thought to be recognized and turned over by amidohydrolases. HEI is provided by the Shoichet Laboratory."SEE SIMILAR WEBSITES
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