Trent E Balius
@dalyusbalius.bsky.social
Computational Chemist @FredNatLab. Interest are molecular docking and methods for drug discovery. Views are my own.
Further, bug fixes were implemented and additional terms were added to the descriptor scoring function. See the release note for more information: dock.compbio.ucsf.edu/DOCK_6/new_i...
dock.compbio.ucsf.edu
July 16, 2025 at 11:43 PM
Further, bug fixes were implemented and additional terms were added to the descriptor scoring function. See the release note for more information: dock.compbio.ucsf.edu/DOCK_6/new_i...
In this release, new methodologies for DOCK_DN allow users to bias fragment selection, discussed in a recent publication: onlinelibrary.wiley.com/doi/10.1002/...
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK
Fragment-based de novo design can construct new molecules from scratch from an input library of allowable fragments and torsion types. In this work, a new series of biasing methods have been develope....
onlinelibrary.wiley.com
July 16, 2025 at 11:42 PM
In this release, new methodologies for DOCK_DN allow users to bias fragment selection, discussed in a recent publication: onlinelibrary.wiley.com/doi/10.1002/...