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
Lo scopo di questo protocollo è quello di generare e curare in modo efficiente librerie di strutture a piccole molecole utilizzando software open source.