MoleculeNet

DeepChem — Python framework for deep learning in drug discovery, materials science, quantum chemistry, and biology. Provides molecular featurizers (ECFP, graph convolutions, Coulomb matrices), pre-bui

1 shared topic • 3 shared operations

Boltz-1 — open-source deep learning model for predicting biomolecular 3D structures and interactions, approaching AlphaFold3-level accuracy. Supports protein, DNA, RNA, and small-molecule ligand struc

1 shared topic • 2 shared operations

Gnina — deep learning molecular docking program built on AutoDock Vina. Uses convolutional neural networks (CNNs) to rescore protein-ligand poses for improved binding pose prediction and virtual scree

1 shared topic • 2 shared operations

ProteinMPNN — deep learning-based protein sequence design from backbone structures. Uses message passing neural networks to predict amino acid sequences that fold into a given 3D backbone. Supports fi

1 shared topic • 2 shared operations

RoseTTAFold — deep learning-based protein structure prediction using a three-track neural network architecture for simultaneous processing of 1D sequence, 2D distance maps, and 3D coordinates. Predict

1 shared topic • 2 shared operations