HXYfighter / 3DMolFormer
ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
☆21Updated 3 weeks ago
Alternatives and similar repositories for 3DMolFormer
Users that are interested in 3DMolFormer are comparing it to the libraries listed below
Sorting:
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆16Updated 7 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆33Updated 3 weeks ago
- ☆10Updated 6 months ago
- ☆33Updated 6 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- ☆37Updated 2 weeks ago
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆18Updated last week
- ☆24Updated 7 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆21Updated last week
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆30Updated last year
- 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
- ☆33Updated last month
- ☆17Updated 9 months ago
- ☆17Updated 4 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- BioMiner: A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature☆40Updated last week
- ☆24Updated 4 months ago
- ☆43Updated last week
- ☆33Updated last month
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated 10 months ago
- ☆22Updated 9 months ago
- few-shot compound activity regression☆13Updated 8 months ago
- ☆40Updated last year
- ☆32Updated 2 years ago
- ☆25Updated 10 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆64Updated 3 weeks ago
- ☆24Updated 2 years ago