bpmunson / polygon
POLYGON VAE For de novo Polypharmacology
☆33Updated 3 weeks ago
Alternatives and similar repositories for polygon:
Users that are interested in polygon are comparing it to the libraries listed below
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆23Updated last week
- ☆56Updated 2 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆15Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆19Updated 3 months ago
- ☆38Updated last year
- Fully automated high-throughput MD pipeline☆56Updated last month
- ☆22Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- A universal structure-directed lead optimization☆31Updated 2 weeks ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆41Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆52Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆33Updated 5 months ago
- ☆32Updated 2 years ago
- ☆34Updated 11 months ago
- ☆38Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆22Updated 3 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated last week
- a tool for protein-ligand binding affinity prediction☆36Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆63Updated last month
- ☆78Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆31Updated last month
- ☆19Updated 2 years ago
- ☆31Updated 11 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆10Updated 8 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 9 months ago
- ☆85Updated last month