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ModelsKarim2021 - CardioTox net: Ligand-based prediction of hERG blockade
A robust predictor for hERG channel blockade based on an ensemble of five deep learning models. The authors have collected a dataset from public sources, such as BindingDB and ChEMBL on hERG blockers and non-blockers. The cut-off for hERG blockade was set at IC50 Model Type: Predictive machine lea...
2024-07-18 | MODEL2407180003 | BioModels
Machine Learning Model FAIR-AIML Ersilia 
ModelsStokes2020 - Antibiotics discovery using deep learning approach.
Based on a simple E.coli growth inhibition assay, the authors trained a model capable of identifying antibiotic potential in compounds structurally divergent from conventional antibiotic drugs. One of the predicted active molecules, Halicin (SU3327), was experimentally validated in vitro and in vivo...
2024-04-22 | MODEL2404080001 | BioModels
Machine Learning Model Ersilia 
ModelsStokes2020 - Antibiotics discovery using deep learning approach (Antiviral implementation)
This model was developed to support the early efforts in the identification of novel drugs against SARS-CoV2. It predicts the probability that a small molecule inhibits SARS-3CLpro-mediated peptide cleavage. It was developed using a high-throughput screening against the 3CL protease of SARS-CoV1, as...
2024-05-08 | MODEL2405080006 | BioModels
Machine Learning Model Ersilia 
ModelsLiu2023 - Acinetobacter baumannii growth inhibition prediction with Deep Learning
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: Predic...
2024-05-28 | MODEL2405080001 | BioModels
Machine Learning Model FAIR-AIML Ersilia 
UnknownFirst fully-automated AI/ML virtual screening cascade implemented at a drug discovery centre in Africa.
Not available
S-EPMC10504240 | biostudies-literature
UnknownArtificial intelligence coupled to pharmacometrics modelling to tailor malaria and tuberculosis treatment in Africa.
Not available
S-EPMC12537934 | biostudies-literature
UnknownBioactivity descriptors for uncharacterized chemical compounds.
Not available
S-EPMC8225676 | biostudies-literature
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