VicFisher / DiffPhoreLinks
Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
☆34Updated last month
Alternatives and similar repositories for DiffPhore
Users that are interested in DiffPhore are comparing it to the libraries listed below
Sorting:
- ☆45Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 2 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆45Updated 3 weeks ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- ☆35Updated 2 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- ☆35Updated 2 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 5 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 ora…☆66Updated last month
- ☆38Updated this week
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆54Updated last month
- ☆25Updated 5 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 8 months ago
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated 3 weeks ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆13Updated 3 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 3 months ago
- ☆32Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆56Updated 2 years ago
- ☆22Updated 9 months ago
- ☆18Updated 2 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 5 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆18Updated last year