OdinZhang / FragGen
This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
☆24Updated 3 weeks ago
Alternatives and similar repositories for FragGen:
Users that are interested in FragGen are comparing it to the libraries listed below
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 6 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆31Updated last month
- ☆31Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆28Updated 10 months ago
- A universal structure-directed lead optimization☆36Updated 3 weeks ago
- ☆24Updated 5 months ago
- ☆14Updated last year
- ☆13Updated 6 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- ☆16Updated 8 months ago
- ☆21Updated 2 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆15Updated 10 months ago
- ☆22Updated 8 months ago
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆17Updated last month
- ☆26Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆37Updated 2 weeks ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆28Updated 9 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆21Updated 2 weeks ago
- ☆12Updated last year
- ☆19Updated 2 years ago
- ☆18Updated 3 months 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 3 months ago
- ☆14Updated 2 years ago
- Pocket dynamics analysis tool☆12Updated 2 weeks ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆16Updated 6 months ago
- ☆32Updated 2 years ago
- ☆24Updated 9 months ago
- ☆18Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 months ago
- ☆58Updated last year