MolecularAI / Lib-INVENT-dataset
☆18Updated last year
Related projects ⓘ
Alternatives and complementary repositories for Lib-INVENT-dataset
- ☆26Updated last year
- ☆15Updated 2 years ago
- ☆26Updated 7 months ago
- ☆13Updated 3 years ago
- ☆24Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆18Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆22Updated 11 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- ☆16Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆23Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- ☆14Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆40Updated 3 weeks ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- ☆25Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆10Updated 6 months ago
- ☆29Updated 5 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆18Updated 2 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- ☆13Updated last year
- ☆16Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆14Updated this week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- Automate MD associated calculations☆38Updated this week