THGLab / LP-PDBBindLinks
☆61Updated 6 months ago
Alternatives and similar repositories for LP-PDBBind
Users that are interested in LP-PDBBind are comparing it to the libraries listed below
Sorting:
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆86Updated last week
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- 3D_Molecular_Generation☆105Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆71Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆68Updated last year
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆76Updated 2 months ago
- ☆80Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆32Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆87Updated 6 months ago
- ☆32Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆93Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated 2 years ago
- ☆40Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆52Updated last month
- ☆73Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆109Updated 5 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆138Updated last week
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆35Updated 2 years ago
- ☆132Updated last year
- ☆48Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 2 months ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆22Updated 5 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated 2 weeks ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆60Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated last week
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 7 months ago