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Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

2.6K Views

08:21 min

April 13th, 2022

DOI :

10.3791/63632-v

April 13th, 2022


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Computational Chemical Libraries

Rozdziały w tym wideo

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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