zhangruochi / MolFeSCue
☆11Updated 10 months ago
Alternatives and similar repositories for MolFeSCue:
Users that are interested in MolFeSCue are comparing it to the libraries listed below
- ☆16Updated 8 months ago
- ☆11Updated 9 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
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated 3 weeks ago
- ☆16Updated 2 years ago
- ☆22Updated 8 months ago
- ☆24Updated 9 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- ☆26Updated 2 years ago
- ☆26Updated 2 years ago
- ☆31Updated 3 weeks ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 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 3 months ago
- ☆13Updated 3 years ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 6 months ago