guanjq / LinkerNetLinks
The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)
☆16Updated last year
Alternatives and similar repositories for LinkerNet
Users that are interested in LinkerNet are comparing it to the libraries listed below
Sorting:
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Updated last week
- Official repository for the paper "Peptide design through binding interface mimicry with PepMimic" accepted by Nature Biomedical Engineer…☆23Updated 3 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Updated 3 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Updated 10 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated last week
- ☆17Updated 3 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated 3 weeks ago
- ☆16Updated last year
- ☆64Updated 2 years ago
- ☆73Updated last year
- ☆61Updated 6 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- ☆32Updated 2 years ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Updated last year
- Diffusion-based molecule conformer generation☆45Updated last year
- ☆41Updated 10 months ago
- ☆26Updated 3 years ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆49Updated 3 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆48Updated 2 months ago
- ☆62Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 3 months ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆27Updated 2 months ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆25Updated 10 months ago
- ☆39Updated last year
- ☆20Updated 8 months ago