isidroc / bioalerts
Derivation of structural alerts from bioactivity data sets
☆29Updated 8 years ago
Related projects ⓘ
Alternatives and complementary repositories for bioalerts
- ☆32Updated 3 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆16Updated 4 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated last year
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 10 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆60Updated 4 months ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆40Updated 4 years ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆32Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆23Updated 9 months ago
- Collection of scripts / notebooks to reliably select datasets☆26Updated 9 months ago
- MD pharmacophores and virtual screening☆31Updated 10 months ago
- Python for chemoinformatics☆50Updated 5 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- ☆17Updated 4 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆25Updated 4 years ago
- Benchmark interpretation of QSAR models☆15Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated this week
- My (small) research project in solubility of drug-like molecules☆18Updated 3 years ago
- ☆44Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 3 years ago
- ☆45Updated 2 years ago
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- An implementation of Delaney's ESOL method using the RDKit☆54Updated 6 years ago
- This code allows is for diversity picking across multiple different, and potentially overlapping chemical compound classes, while at the …☆10Updated 4 years ago
- 3D diverse conformers generation using rdkit☆22Updated 2 years ago
- ☆34Updated 2 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 6 years ago