Stars
Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning
[ICML 2025] 🧬 ReQFlow: Rectified Quaternion Flow for Efficient and High-Quality Protein Backbone Generation
FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…
The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. The…
Evolutionary Scale Modeling (esm): Pretrained language models for proteins
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Public RFDiffusionAA repo
Fast, accurate antibody structure prediction from deep learning on massive set of natural antibodies
Deep learning framework for protein sequence design from a backbone scaffold that can leverage the molecular context including non-protein entities.
Official repository for the Boltz biomolecular interaction models
MaSIF-neosurf: surface-based protein design for ternary complexes.
HyperMPNN ‒ A general strategy to design thermostable proteins learned from hyperthermophiles
Code for the ProteinMPNN paper
Python package and command line tool for epitope prediction
The Rosetta Bio-macromolecule modeling package.
A tutorial for 3D computer graphics for bio-molecules and organic molecules
Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models
Chai-1, SOTA model for biomolecular structure prediction
Making Protein Design accessible to all via Google Colab!
User friendly and accurate binder design pipeline
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
YoshitakaMo / pymol-psico
Forked from speleo3/pymol-psicoPymol ScrIpt COllection (PSICO)