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9 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

Deep Drug Coder ⭐ 75

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

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)

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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