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12 search results found

Reinvent ⭐ 310

Reinvent4 ⭐ 150

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Dockstream ⭐ 76

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Reinventcommunity ⭐ 75

Deep Drug Coder ⭐ 75

A tensorflow.keras generative neural network for de novo drug design, published in Nature Machine Intelligence while working at AstraZeneca.

Awesome Denovo Papers ⭐ 53

Awesome De novo drugs design papers

Official implementation of DrugGEN

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

Dockstreamcommunity ⭐ 21

MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')

A bare metal Python library for building and manipulating protein molecular structures

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