zaixizhang / MolCode
Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design
☆8Updated last year
Alternatives and similar repositories for MolCode:
Users that are interested in MolCode are comparing it to the libraries listed below
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 2 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆15Updated 3 months ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆22Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆13Updated last week
- ☆14Updated last year
- Energy minimization post-processing used in PoseBusters☆11Updated last year
- ☆12Updated 8 months ago
- Active learning workflow to train and fine-tune target molecular property predictors with chemist feedback in goal-oriented molecule gene…☆12Updated 2 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆19Updated 2 months ago
- ☆23Updated 6 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆14Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆12Updated 10 months ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 7 months ago
- ☆15Updated 5 months ago
- ☆24Updated 8 months ago
- ☆26Updated last year
- ☆12Updated 4 years ago
- ☆14Updated 3 years ago
- ☆29Updated last month
- ☆28Updated 9 months ago
- ☆8Updated 3 months ago
- ☆15Updated 2 years ago
- ☆13Updated 2 years ago
- ☆16Updated last year
- Protein surface topographical mapping tool☆27Updated last year