guanjq / LinkerNetLinks
The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)
☆12Updated last year
Alternatives and similar repositories for LinkerNet
Users that are interested in LinkerNet are comparing it to the libraries listed below
Sorting:
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆52Updated 2 weeks ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆27Updated last week
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated last month
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 7 months ago
- ☆17Updated 5 months ago
- ☆14Updated 10 months ago
- ☆15Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆64Updated 9 months ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆26Updated 6 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆33Updated last year
- ☆17Updated 2 years ago
- ☆15Updated 2 years ago
- ☆57Updated 3 months ago
- Diffusion-based molecule conformer generation☆43Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆42Updated 4 months ago
- Official repository for the paper "Peptide design through binding interface mimicry with PepMimic" accepted by Nature Biomedical Engineer…☆18Updated last week
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 4 months ago
- my own studied materials and scripts☆54Updated last week
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆36Updated 6 months ago
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆30Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆22Updated 2 months ago
- ☆12Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated last week
- ☆40Updated 7 months ago