Shaoruisun / CL-GNNLinks
☆15Updated last year
Alternatives and similar repositories for CL-GNN
Users that are interested in CL-GNN are comparing it to the libraries listed below
Sorting:
- ☆13Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- Pocket dynamics analysis tool☆17Updated 9 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
- ☆19Updated 3 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 2 weeks ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- ☆40Updated last year
- ☆61Updated 3 weeks ago
- ☆75Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆70Updated 3 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Updated 3 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆80Updated last year
- ☆64Updated 7 months ago
- ☆15Updated 3 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- Implementation for SuperWater☆38Updated last month
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆70Updated 10 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆28Updated 9 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆17Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Updated 2 weeks ago
- A universal structure-directed lead optimization☆70Updated 2 weeks ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆49Updated 3 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆144Updated last week
- ☆48Updated 2 years ago