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  1. Article

    Open Access

    AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

    Protein-ligand docking is a computational method for identifying drug leads. The method is capable of narrowing a vast library of compounds down to a tractable size for downstream simulation or experimental te...

    Austin Clyde, Xuefeng Liu, Thomas Brettin, Hyunseung Yoo in Scientific Reports (2023)

  2. Article

    Open Access

    Publisher Correction: Converting tabular data into images for deep learning with convolutional neural networks

    Yitan Zhu, Thomas Brettin, Fangfang **a, Alexander Partin in Scientific Reports (2021)

  3. Article

    Open Access

    Converting tabular data into images for deep learning with convolutional neural networks

    Convolutional neural networks (CNNs) have been successfully used in many applications where important information about data is embedded in the order of features, such as speech and imaging. However, most tabu...

    Yitan Zhu, Thomas Brettin, Fangfang **a, Alexander Partin in Scientific Reports (2021)

  4. Article

    Open Access

    Ensemble transfer learning for the prediction of anti-cancer drug response

    Transfer learning, which transfers patterns learned on a source dataset to a related target dataset for constructing prediction models, has been shown effective in many applications. In this paper, we investig...

    Yitan Zhu, Thomas Brettin, Yvonne A. Evrard, Alexander Partin in Scientific Reports (2020)

  5. Article

    Open Access

    Develo** an in silico minimum inhibitory concentration panel test for Klebsiella pneumoniae

    Antimicrobial resistant infections are a serious public health threat worldwide. Whole genome sequencing approaches to rapidly identify pathogens and predict antibiotic resistance phenotypes are becoming more ...

    Marcus Nguyen, Thomas Brettin, S. Wesley Long, James M. Musser in Scientific Reports (2018)