Can I read Automated De Novo Design Workflow Guide on EtoBox?
Automated De Novo Design Workflow Guide by fiw ahim is a document available to read on EtoBox.
What is Automated De Novo Design Workflow Guide about?
This document describes an automated workflow for de novo drug design using existing Discovery Studio components. The workflow generates new ligand molecules by fusing fragments to a scaffold, then refines and scores the ligands using MM-GBSA physics-based scoring. The workflow was tested on Src Tyrosine Kinase inhibitors and was able to accurately rank active fragments at the top. Further improvements aim to better handle additional link sites on the scaffold.
- Author
- fiw ahim
- Language
- EN