DREID-Pack: The Fastest Rust Protein Prediction Software, Currently used @ Caltech for Drug Design and Protein Research banner

DREID-Pack: The Fastest Rust Protein Prediction Software, Currently used @ Caltech for Drug Design and Protein Research

Created by: Tony Kan
3 devlogs
205h 22m 54s

Beginner's Guide / Demo: https://github.com/caltechmsc/dreid-pack-guide

Supports any small-molecule organic drug, as well as DNA/RNA-protein complexes. Achieves a multi-threaded processing speed of approximately 50 milliseconds per protein on a…

Beginner’s Guide / Demo: https://github.com/caltechmsc/dreid-pack-guide

Supports any small-molecule organic drug, as well as DNA/RNA-protein complexes. Achieves a multi-threaded processing speed of approximately 50 milliseconds per protein on a standard mac/win laptop.

High Throughput: ~10^8 energy calculations per second.

This project uses AI

GH-Copilot: Code Completion, README.

Rust code and all documentation were manually designed and carefully reviewed many times. (Completed under the guidance of Prof. William A. Goddard III, Caltech.)

Demo Repository

README

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Tony Kan
Tony Kan shipped DREID-Pack: The Fastest Rust Protein Prediction Software, Currently used @ Caltech for Drug Design and Protein Research
4 days ago

Shipped this project!

Improved Accuracy and Performance.

Performance: Enhanced both parallel and algorithmic efficiency. (For details, please refer to the release notes and associated PRs.)
Accuracy: Implemented a script enabling one-command reproduction of benchmark results (https://github.com/caltechmsc/dreid-pack?tab=readme-ov-file#benchmark). The results achieve state-of-the-art performance, outperforming both SCWRL4 and FASPR.

Tony Kan
Tony Kan worked on DREID-Pack: The Fastest Rust Protein Prediction Software, Currently used @ Caltech for Drug Design and Protein Research
4 days ago
29h 10m logged

v0.2.0

🚀 Features

🛠️ Improvements

Full Changelog: https://github.com/caltechmsc/dreid-pack/compare/v0.1.0...v0.2.0

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Tony Kan
Tony Kan worked on DREID-Pack: The Fastest Rust Protein Prediction Software, Currently used @ Caltech for Drug Design and Protein Research
about 1 month ago
125h 23m logged

High-Performance Protein Prediction and Drug Design from Scratch Using Rust

This project consists of multiple sub-projects (decoupled for modularity, as the scope of work is massive—spanning hundreds of thousands of lines of Rust code).

Please refer to the attached diagram for the specific architecture. Full is open-sourced under the MIT License.

PS: The scientific rigor of the project has been validated, and I presented a talk on it at the Caltech Theoretical Chemistry Seminar, see: https://marcuscenter.caltech.edu/events/theory-seminar-series#:~:text=Tony%20Kan

Apologies—due to my ADHD, I’m unable to consistently pause to write detailed logs. However, all my Git commits are atomic (and I’ve already made thousands of them), and there is a corresponding Pull Request on GH for every feature that you can review.

If you need any support, please feel free to contact me!

[email protected] | [email protected]

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