Dataset Information

Liu2023 - Acinetobacter baumannii growth inhibition prediction with Deep Learning

ABSTRACT: This model is a Chemprop neural network trained with a growth inhibition dataset. Authors screened ~7,500 molecules for those that inhibited the growth of A. baumannii in vitro. They discovered abaucin, an antibacterial compound with narrow-spectrum activity against A. baumannii. Model Type: Predictive machine learning model. Model Relevance: The model predicts the probability of growth inhibition of the bacteria A. Baumannii. Model Encoded by: Miquel Duran-frigola (Ersilia) Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam Implementation of this model code by Ersilia is available here: https://github.com/ersilia-os/eos3804

SUBMITTER: Zainab Ashimiyu-Abdusalam

PROVIDER: MODEL2405080001 | BioModels | 2024-05-28

REPOSITORIES: BioModels

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Dataset's files

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			Action	DRS
	MODEL2405080001?filename=eos3804%20-%20BioModels%20Metadata%20file.csv	Csv

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Publications

Deep learning-guided discovery of an antibiotic targeting Acinetobacter baumannii.

Liu Gary G Catacutan Denise B DB Rathod Khushi K Swanson Kyle K Jin Wengong W Mohammed Jody C JC Chiappino-Pepe Anush A Syed Saad A SA Fragis Meghan M Rachwalski Kenneth K Magolan Jakob J Surette Michael G MG Coombes Brian K BK Jaakkola Tommi T Barzilay Regina R Collins James J JJ Stokes Jonathan M JM

Nature chemical biology 20230525 11

Acinetobacter baumannii is a nosocomial Gram-negative pathogen that often displays multidrug resistance. Discovering new antibiotics against A. baumannii has proven challenging through conventional screening approaches. Fortunately, machine learning methods allow for the rapid exploration of chemical space, increasing the probability of discovering new antibacterial molecules. Here we screened ~7,500 molecules for those that inhibited the growth of A. baumannii in vitro. We trained a neural netw ...[more]

PMID: 37231267

Dataset Information

Liu2023 - Acinetobacter baumannii growth inhibition prediction with Deep Learning

Dataset's files

Publications

Deep learning-guided discovery of an antibiotic targeting Acinetobacter baumannii.

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