jdurrant / webinaApache License 2.0
jdurrant / deepfrag-appApache License 2.0
An easy to use, browser-based GUI for running DeepFrag. The goal is to suggest useful chemical changes to a small-molecule ligand that might improve its binding to a protein receptor (i.e., to aid lead optimization).
jdurrant / Prot2ProtApache License 2.0
Prot2Prot is a deep-learning model trained to imitate a Blender/BlendMol-rendered image given a much simpler representation (“sketch”) of a protein surface.
jdurrant / fpocketwebApache License 2.0
FpocketWeb is a browser app for identifying pockets on protein surfaces where small-molecule ligands (e.g., drugs) might bind. It runs the fpocket executable entirely in a web browser. The pocket-finding calculations occur on the user’s computer rather than a remote server.
jdurrant / protein-vrBSD 3-Clause "New" or "Revised" License
Browser-based, virtual-reality visualization of molecular structures.
jdurrant / PCAVizGNU General Public License v2.0 or later