RosettaVS

The RosettaVS platform designed in this study fully utilizes the advantages of both physics-based potentials and machine learning approaches. A physics-based force field treats protein-ligand interactions more similarly to reality while the screening is done using machine learning to minimize the screening time through pattern recognition of biological data. The platform also takes into account receptor flexibility, – this aspect is very important in many drug targets considered for protein-drug design.
The construction of the RosettaVS platform has contributed to improved performance in several aspects of drug development processes. It can quickly search and find potential drug candidates in massive libraries by uniting two techniques of RosettaVS: computational force fields and neural network-based learning. The drug candidates identified through the platform are expected to be developed in a shorter time than standard manual drug discovery processes would take.
RosettaVS is within Rosetta software and is available freely for non-commercial users on GitHub

We hope to see some of this functions in Rosetta@Home

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We hope to see some of this functions in Rosetta@Home

Yeaph, a lot of these wus in these days...

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We hope to see some of this functions in Rosetta@Home

Yeaph, a lot of these wus in these days...

And they do not checkpoint. :-(
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Bye, Lem

And they do not checkpoint. :-(

They don't? Mine seem to.

Application Rosetta Beta 6.06 
Name RosettaVS_SAVE_ALL_OUT_NOJRAN_M2_substructure_real_fulldb_IGNORE_THE_REST_zb230H_1_94_3011190_3
State Running
Received              Tue 11 Mar 2025 04:54:25 AM EDT
Report deadline Fri 14 Mar 2025 04:54:25 AM EDT
Estimated computation size  80,000 GFLOPs
CPU time                                03:21:39
CPU time since checkpoint 00:24:59
Elapsed time                          03:23:59
Estimated time remaining   05:37:40
Fraction done 29.651%
Virtual memory size 1.26 GB
Working set size        1.10 GB
Directory slots/12
Process ID 387733
Progress rate 8.640% per hour
Executable rosetta_beta_6.06_x86_64-pc-linux-gnu

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And they do not checkpoint. :-(

They don't? Mine seem to.

I beg your pardon, you're right and I'm wrong.
However, they do but not so often. Even more than an hour between checkpoints, although I've set a 120 seconds checkpoint... I've been surprised by some workunits restarting from scratch after a reboot, which I didn't expect.
However now I know it, so no big deal.
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Bye, Lem