NeuralPLexer

github.com/zrqiao/neuralplexer
Idle336updated 1 year ago
Jupyter Notebook
BSD-3-Clause

State-specific protein-ligand complex structure prediction with a multi-scale deep generative model, enabling conformational state-aware modeling of molecular interactions (329+ stars, 2024)

Sourced from

  • Awesome AI for Science — github.com/zrqiao/neuralplexer
  • GitHub — github.com/zrqiao/neuralplexer

Related resources

Protein structure prediction

Active14.9K5 months ago
Python
Apache-2.0

AlphaFold 3 inference pipeline for unified biomolecular structure prediction of proteins, nucleic acids, small molecules, ions, and post-translational modifications (Google DeepMind, Nature 2024)

Active8.5K1 month ago
Python
Apache-2.0

Deep learning library for Chemistry based on Tensorflow

Active7K1 month ago
Python
MIT

First fully open-source model achieving AlphaFold3-level accuracy with 1000x faster binding affinity prediction (MIT)

Active4.2K4 months ago
Python
MIT

Protein structure prediction from ESM models

Archived4.2K2 years ago
Python
MIT

Cheminformatics toolkit

Active3.6K2 weeks ago
HTML
BSD-3-Clause