divelab / GraphBPLinks
Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
☆108Updated last year
Alternatives and similar repositories for GraphBP
Users that are interested in GraphBP are comparing it to the libraries listed below
Sorting:
- generative model for drug discovery☆59Updated last year
- ☆57Updated 2 years ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆87Updated last year
- ☆78Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆99Updated 11 months ago
- ☆64Updated last month
- Database of Interacting Protein Structures (DIPS)☆102Updated last year
- ☆90Updated 2 years ago
- ☆44Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 4 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆92Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆84Updated 8 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆118Updated 7 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆134Updated 4 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆68Updated last year
- ☆74Updated 2 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆45Updated 6 months ago
- A new retrieval-based framework for controllable molecule generation.☆49Updated 2 years ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆79Updated 11 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆97Updated 3 months ago
- ☆161Updated last year
- Official repository for MolCRAFT series☆100Updated this week
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆122Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- A GFlowNet with a chemical synthesis action space.☆76Updated 5 months ago
- The Enhanced Database of Interacting Protein Structures for Interface Prediction☆49Updated last year