bpmunson / polygon
POLYGON VAE For de novo Polypharmacology
☆31Updated 8 months ago
Alternatives and similar repositories for polygon:
Users that are interested in polygon are comparing it to the libraries listed below
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 11 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆47Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆27Updated 3 weeks ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆43Updated this week
- ☆54Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆37Updated 2 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 8 months ago
- ☆32Updated last year
- Fragment-based Molecular Expansion☆20Updated last year
- ☆37Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆39Updated last year
- ☆22Updated 6 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆18Updated 2 months ago
- ☆20Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆34Updated last year
- ☆19Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆21Updated 2 months ago
- ☆56Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 4 months ago
- a tool for protein-ligand binding affinity prediction☆36Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ☆18Updated 3 weeks ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- ☆15Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated this week
- 3D ligand-based pharmacophore modeling☆48Updated last year
- ☆29Updated 10 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆22Updated 2 weeks ago