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
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- pains filter using rdktit☆11Updated 10 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆23Updated 4 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆13Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆22Updated 9 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 weeks ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 11 months ago
- ☆13Updated 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 …☆15Updated 2 years ago
- Drug-Likeness☆16Updated 2 years ago
- ☆12Updated 3 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 2 years ago
- ☆12Updated 4 years ago
- ☆19Updated 11 months ago
- ☆28Updated last year
- ☆13Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago