Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
2.6K Views
•
08:21 min
•
April 13th, 2022
DOI :
April 13th, 2022
•Chapters in this video
0:04
Introduction
0:49
Software and File Downloads
1:42
Structure Generation Using MAYGEN
2:11
Filter Compounds with Undesired Substructures
3:31
Additional Structure Modifications and Descriptor Generation
5:22
Results: Chemical Space of All Filtered Amino Acid Libraries, Mean van der Waals Volumes and Mean XLogP Values of Libraries with and without Sulfur, and Effects of a Trivalent Pseudoatom on MAYGEN Structure Generation
7:22
Conclusion
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