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AutoMolDesigner for Antibiotic Discovery: An AI-Based Open-Source Software for Automated Design of Small-Molecule Antibiotics

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 22 Sep 2023Publisher:Zenodo
Authors: Shen, Tao; Guo, Jiale; Han, Zunsheng; Zhang, Gao; Liu, Qingxin; Si, Xinxin; Wang, Dongmei; +2 Authors

doi: 10.5281/zenodo.8366084 , 10.5281/zenodo.8366085 , 10.5281/zenodo.10097899

AutoMolDesigner for Antibiotic Discovery: An AI-Based Open-Source Software for Automated Design of Small-Molecule Antibiotics

Abstract

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.

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Keywords

Automated Machine Learning, Antibiotic Discovery, Molecular Generative Model, Python Application, Graphical User Interface, Molecular Property Prediction

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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