Published November 10, 2023
| Version 1.1
Software
Open
AutoMolDesigner for Antibiotic Discovery: An AI-Based Open-Source Software for Automated Design of Small-Molecule Antibiotics
Creators
- 1. Chinese Academy of Medical Sciences & Peking Union Medical College, Institute of Materia Medica
- 2. Chinese Academy of Medical Sciences & Peking Union Medical College, Institute of Materia Medica; Jiangsu Ocean University
- 3. Jiangsu Ocean University
Description
The files released here include:
- The open-source software AutoMolDesigner V1.1 (GUI version). See AutoMolDesigner-GUI-{OS}-{Device}.zip. After decompression, the main program named AutoMolDesigner-GUI(.exe) at "AutoMolDesigner-GUI/program/" can be executed to launch the software. Pretrained and finetuned models for molecular generation are available at "AutoMolDesigner-GUI/program/working_dir/projects", and all datasets for molecular generation and molecular property prediction modeling are available at "AutoMolDesigner-GUI/program/working_dir/datasets".
- The user manual for this software. See Manual.pdf.
- Three trained molecular property prediction models that can be loaded into the software for new data prediction. See AutoGluon-Models.zip.
Files
Manual.pdf
Files
(8.3 GB)
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md5:a3f8c00b6ac9c81da804b8fb5e79e316
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md5:8f16cee35138d9c614ad21c1f6e066b7
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437.5 MB | Preview Download |
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md5:283ec3510d51c838761a8792fed16ae4
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md5:2928638ce06367949f48d95377ed0175
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2.6 GB | Preview Download |
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md5:5a9e53809de6551a74a98614e40e2ad6
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2.0 MB | Preview Download |
Additional details
Related works
- Is published in
- Journal article: 10.1021/acs.jcim.3c01562 (DOI)