search

baker-laboratory / RoseTTAFold-All-Atom

Other
572 stars 97 forks source link

Web-server results seem to be more precise compared to running the job locally #99

Open Sinsilcobio opened 2 months ago

Sinsilcobio commented 2 months ago

Hello,

I conducted a test job on predicting small molecule binding after installing RFAA locally. I also ran the same job using 100 samples on the online server at DiffDock-L (https://neurosnap.ai/service/DiffDock-L). The server produced several poses of the ligand and closer to the real binding pose.

I was wondering if there's a way to enhance the rigor of the algorithm and run a more exhaustive job by modifying the Python scripts in the rf2aa folder or elsewhere?

Thank you in advance.

davidkastner commented 1 month ago

Did you mean mean to write that you ran RFAA at (https://neurosnap.ai/service/RoseTTAFold%20All-Atom) or are you really referring to comparing it to DiffDock? They aren't really a one-to-one comparison.