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David Ryan Koes

University of Pittsburgh

84

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DeepFrag: A Deep Convolutional Neural Network for Fragment-based Lead Optimization

2021 bioRxiv
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Correction to "SolTranNet-A Machine Learning Tool for Fast Aqueous Solubility Prediction".

2021 Journal of Chemical Information and Modeling
- Paul G. Francoeur
- David Ryan Koes
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GNINA 1.0: Molecular Docking with Deep Learning

2021 ChemRxiv
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SidechainNet: An all-atom protein structure dataset for machine learning.

2021 Proteins
- Jonathan E. King
- David Ryan Koes
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SolTranNet-A Machine Learning Tool for Fast Aqueous Solubility Prediction.

2021 Journal of Chemical Information and Modeling
- Paul G. Francoeur
- David Ryan Koes
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Inhibition of ocular neovascularization by novel anti-angiogenic compound.

2021 Experimental Eye Research
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Virtual Screening with Gnina 1.0

2021
- Jocelyn Sunseri
- David Ryan Koes
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MOLUCINATE: A Generative Model for Molecules in 3D Space

2021 arXiv: Quantitative Methods
- Michael Arcidiacono
- David Ryan Koes
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Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models

2021 arXiv: Quantitative Methods
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DeepFrag: a deep convolutional neural network for fragment-based lead optimization

2021 Chemical Science
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