THGLab / LP-PDBBindLinks
☆43Updated last year
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…☆68Updated 2 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- ☆32Updated 2 years ago
- ☆40Updated last year
- ☆78Updated last year
- 3D_Molecular_Generation☆91Updated 7 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 6 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated 2 years ago
- ☆57Updated 2 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 5 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last week
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated 11 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated last year
- ☆60Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆90Updated 3 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Diffusion model based protein-ligand flexible docking method☆106Updated 7 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆67Updated 7 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated last month
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated 11 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- Pose checks for 3D Structure-based Drug Design methods☆82Updated 7 months ago
- ☆113Updated 10 months ago
- ☆90Updated 8 months ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 5 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆48Updated 2 weeks ago
- ☆68Updated 11 months ago