02:11Filter Compounds with Undesired Substructures
03:31Additional Structure Modifications and Descriptor Generation
05:22Results: 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
Le but de ce protocole est de générer et d’organiser efficacement des bibliothèques de structures de petites molécules à l’aide de logiciels open source.