divelab / GraphBPLinks
Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
☆109Updated 2 years ago
Alternatives and similar repositories for GraphBP
Users that are interested in GraphBP are comparing it to the libraries listed below
Sorting:
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆89Updated last year
- generative model for drug discovery☆65Updated 2 months ago
- ☆93Updated 2 years ago
- ☆78Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆91Updated 11 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- ☆60Updated 2 years ago
- ☆64Updated 3 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆48Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆101Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- ☆54Updated 2 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆116Updated last month
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆133Updated 2 months ago
- ☆107Updated 2 years ago
- ☆75Updated 3 years ago
- A GFlowNet with a chemical synthesis action space.☆93Updated 8 months ago
- Database of Interacting Protein Structures (DIPS)☆102Updated last year
- ☆27Updated last year
- Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation☆124Updated 2 years ago
- Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design☆77Updated 3 months ago
- Code implementation of "Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem" https://arxiv.org/…☆74Updated 2 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆49Updated 8 months ago
- Trained caffe models☆94Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- A new retrieval-based framework for controllable molecule generation.☆49Updated 2 years ago
- ☆68Updated 3 years ago
- The Enhanced Database of Interacting Protein Structures for Interface Prediction☆50Updated last month