bpmunson / polygon
POLYGON VAE For de novo Polypharmacology
☆30Updated 7 months 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☆43Updated this week
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆53Updated this week
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆32Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 7 months ago
- ☆33Updated 9 months ago
- Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction (CASP16)☆60Updated this week
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 11 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 3 months ago
- Fragment-based Molecular Expansion☆18Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated this week
- ☆27Updated 9 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆42Updated last month
- ☆32Updated last year
- ☆30Updated 9 months ago
- ☆53Updated last year
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆11Updated 5 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆36Updated 3 months ago
- ☆34Updated 11 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆20Updated this week
- a tool for protein-ligand binding affinity prediction☆35Updated last year
- ☆44Updated 2 weeks ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 10 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆63Updated 3 weeks ago
- Python package to facilitate the use of popular docking software☆15Updated last year
- ☆56Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆20Updated last month
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆37Updated 11 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆24Updated this week
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆38Updated 8 months ago