KyGao / awesome-docking
An awesome & curated list of docking papers
☆110Updated last month
Alternatives and similar repositories for awesome-docking:
Users that are interested in awesome-docking are comparing it to the libraries listed below
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆127Updated last month
- Diffusion model based protein-ligand flexible docking method☆104Updated 5 months ago
- Papers about Structure-based Drug Design (SBDD)☆110Updated 4 months ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆104Updated 2 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆82Updated 11 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- ☆124Updated 5 months ago
- ☆106Updated 2 years ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆177Updated last week
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆145Updated last month
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆145Updated 6 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆85Updated 2 weeks ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆112Updated last month
- Masif seed paper repository☆150Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆238Updated 11 months ago
- ☆130Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆62Updated 5 months ago
- ☆112Updated 8 months ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆91Updated last year
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆204Updated last year
- Geometric deep learning method to predict protein binding interfaces from a protein structure.☆130Updated last year
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆85Updated last year
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆175Updated 3 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆171Updated last month
- Protein-ligand structure prediction☆214Updated 8 months ago
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆176Updated this week
- Official repository for the Deep Docking protocol☆118Updated last year
- ☆87Updated 6 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆114Updated 5 months ago
- 3D_Molecular_Generation☆87Updated 5 months ago