yigbt / deepFPlearnLinks
Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets
☆10Updated last year
Alternatives and similar repositories for deepFPlearn
Users that are interested in deepFPlearn are comparing it to the libraries listed below
Sorting:
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 11 years ago
- Derivation of structural alerts from bioactivity data sets☆31Updated 9 years ago
- ☆32Updated 8 months ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated this week
- Computational Analysis of Novel Drug Opportunities☆40Updated this week
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated last month
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 5 years ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated 2 years ago
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 2 months ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- ☆14Updated 2 years ago
- comparing drug classification methods☆22Updated 5 years ago
- ☆33Updated last year
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- An MPI based parallel implementation of Autodock Vina☆17Updated 5 years ago
- Official repository for multitask deep learning models.☆20Updated 5 years ago
- ☆17Updated 3 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Updated 3 months ago
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆32Updated last year
- ☆14Updated 5 years ago
- Python implementation of common ADME properties.☆37Updated 2 years ago
- ☆52Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- ☆37Updated 3 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆81Updated 6 months ago