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