MolecularAI / NonadditivityAnalysisLinks
Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
☆12Updated 2 years ago
Alternatives and similar repositories for NonadditivityAnalysis
Users that are interested in NonadditivityAnalysis are comparing it to the libraries listed below
Sorting:
- ☆11Updated 6 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- pains filter using rdktit☆10Updated 10 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Updated 2 years ago
- ☆22Updated last year
- ☆13Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- ☆13Updated last year
- ☆13Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆17Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 months ago
- ☆11Updated 4 years ago
- ☆20Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆24Updated 4 years ago
- ☆12Updated 3 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 3 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ☆14Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆16Updated 2 years ago