ZhiGroup / FDA
Folding-Docking-Affinity framework for protein-ligand affinity prediction
☆25Updated last month
Alternatives and similar repositories for FDA
Users that are interested in FDA are comparing it to the libraries listed below
Sorting:
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆18Updated last week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆33Updated 3 weeks ago
- ☆25Updated 10 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆32Updated last month
- ☆21Updated 3 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆18Updated last year
- ☆33Updated last month
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated last month
- ☆42Updated last week
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 months ago
- few-shot compound activity regression☆13Updated 8 months ago
- Pocket dynamics analysis tool☆13Updated last week
- ☆28Updated last month
- Fragment-based Molecular Expansion☆20Updated last year
- ☆20Updated 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 4 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 5 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 8 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆13Updated 9 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆31Updated 10 months ago
- ☆17Updated 9 months ago
- ☆32Updated last year
- Benchmarking code accompanying the release of `bioemu`