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Shao2022 - S2DV: converting SMILES to a drug vector for predicting the activity of anti-HBV small molecules


ABSTRACT: The model uses Word2Vec, a natural language processing technique to represent SMILES strings. The model was trained on over 4000 small molecules with associated experimental HBV inhibition data (IC50) to classify compounds as HBV inhibitors or non-inhibitors. Model Type: Predictive machine learning model. Model Relevance: Predicts Probability of inhibition of HBV. Model Encoded by: Emmanuel Onwuegbusi (Ersilia) Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam Implementation of this model code by Ersilia is available here: https://github.com/ersilia-os/eos8lok

SUBMITTER: Zainab Ashimiyu-Abdusalam  

PROVIDER: MODEL2406040001 | BioModels | 2024-06-04

REPOSITORIES: BioModels

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Publications

S2DV: converting SMILES to a drug vector for predicting the activity of anti-HBV small molecules.

Shao Jinsong J   Gong Qineng Q   Yin Zeyu Z   Pan Wenjie W   Pandiyan Sanjeevi S   Wang Li L  

Briefings in bioinformatics 20220301 2


In the past few decades, chronic hepatitis B caused by hepatitis B virus (HBV) has been one of the most serious diseases to human health. The development of innovative systems is essential for preventing the complex pathogenesis of hepatitis B and reducing side effects caused by drugs. HBV inhibitory drugs have been developed through various compounds, and they are often limited by routine experimental screening and delay drug development. More recently, virtual screening of compounds has gradua  ...[more]

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