OdinZhang / DeleteLinks
A universal structure-directed lead optimization
☆51Updated 5 months ago
Alternatives and similar repositories for Delete
Users that are interested in Delete are comparing it to the libraries listed below
Sorting:
- ☆69Updated last year
- De novo drug design with deep interactome learning☆38Updated 3 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆100Updated last month
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆56Updated 2 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆54Updated 4 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆77Updated 3 weeks ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆71Updated 8 months ago
- ☆38Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 2 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 5 months ago
- ☆77Updated last year
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆15Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆79Updated 3 weeks ago
- ☆51Updated 2 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆76Updated 2 months ago
- ☆124Updated last year
- ☆58Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆26Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 9 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆106Updated 2 years ago
- ☆39Updated 5 months ago
- ☆46Updated 6 months ago
- 3D_Molecular_Generation☆99Updated 9 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆63Updated last year
- ☆19Updated 3 years ago