denovo-design topic
List
denovo-design repositories
Deep-Drug-Coder
181
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54
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A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
Reinvent
332
Stars
107
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DockStream
98
Stars
30
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DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
ReinventCommunity
145
Stars
57
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DST
26
Stars
6
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(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
MIMOSA
24
Stars
5
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MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
DockStreamCommunity
25
Stars
12
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RamaNet
47
Stars
9
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Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
REINVENT4
238
Stars
57
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AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
awesome-denovo-papers
75
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10
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Awesome De novo drugs design papers