MarcMoesser / Protein-Ligand-Interaction-Graphs
☆37Updated last year
Related projects ⓘ
Alternatives and complementary repositories for Protein-Ligand-Interaction-Graphs
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆56Updated 8 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆22Updated 10 months ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- ☆32Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- ☆26Updated 7 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆56Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 8 months ago
- ☆50Updated 11 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆38Updated 10 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- ☆30Updated 7 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆44Updated 4 years ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆23Updated 4 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆29Updated last month
- ☆71Updated last year
- ☆62Updated 4 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- ☆85Updated last year
- Machine learning accelerated docking screens☆27Updated last month
- Graph variational encoders for drug engineering and potentiation☆26Updated last year
- ☆18Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆40Updated 2 weeks ago