RosettaAMRLD

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Profile [VENETO] boboviz

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Message 112757 - Posted: 4 Jun 2025, 15:07:30 UTC

RosettaAMRLD

Seems ready to start...rosettav2025.22-dev62160
This is code for the new application RosettaAMRLD.

The framework is based on the Monte Carlo Drug Design branch (PR #282) by Rocco Moretti (@roccomoretti)

The algorithm use Monte Carlo Metropolis methods and similarity-guided sampling to iteratively optimize molecules within a combinatorial library.

The changes are primarily new Filters and Chemistries added to `src/protocols/drug_design/` and modifications to the DrugDesignMover for RosettaAMRLD related functionalities and Simulated Annealing options.

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Message boards : Rosetta@home Science : RosettaAMRLD



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