rdkit / OCEAN
OCEAN - Optimized Cross rEActivity estimatioN
☆11Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for OCEAN
- Computational Analysis of Novel Drug Opportunities☆35Updated last week
- ☆16Updated 5 years ago
- ☆10Updated last year
- 2018 RDKit UGM☆14Updated 6 years ago
- ☆27Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Web cards/apps describing peptides☆23Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆32Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆20Updated 3 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated last year
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G pr…☆34Updated this week
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆27Updated 4 months ago
- ☆27Updated 6 months ago
- Structure-informed machine learning for kinase modeling☆52Updated this week
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Materials from the 2016 RDKit UGM☆39Updated 7 years ago
- The code for the QuickVina homepage.☆30Updated 2 years ago
- ☆16Updated last year
- Molecular docking with Alchemical Interaction Grids☆25Updated last month
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated 11 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- 3D diverse conformers generation using rdkit☆22Updated 2 years ago
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆27Updated this week
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago