Thinklab-SJTU / awesome-molecular-dockingLinks
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
☆102Updated 2 years ago
Alternatives and similar repositories for awesome-molecular-docking
Users that are interested in awesome-molecular-docking are comparing it to the libraries listed below
Sorting:
- An awesome & curated list of docking papers☆113Updated 3 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆68Updated last year
- Papers about Structure-based Drug Design (SBDD)☆115Updated 6 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆107Updated last year
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆95Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆70Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 9 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆95Updated last year
- Official repository of ReactZyme☆33Updated 8 months ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆112Updated 4 months ago
- ☆64Updated 2 weeks ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- Official repository for MolCRAFT series☆97Updated this week
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆82Updated last month
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆119Updated 2 years ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆102Updated last year
- ☆56Updated 2 years ago
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆36Updated 3 weeks ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆41Updated last year
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆51Updated last year
- Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction (ICLR 2023)☆58Updated last year
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆54Updated 5 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆134Updated 3 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- ☆40Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆87Updated last year
- A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)☆86Updated 5 months ago
- ☆131Updated 8 months ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆58Updated last year