KramerChristian / NonadditivityAnalysisLinks
Code to analyze SAR datasets for Nonadditivity
☆19Updated 4 years ago
Alternatives and similar repositories for NonadditivityAnalysis
Users that are interested in NonadditivityAnalysis are comparing it to the libraries listed below
Sorting:
- ☆24Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- ☆47Updated 5 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆35Updated last year
- cime public repository☆33Updated 2 years ago
- ☆12Updated last year
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Updated 10 months ago
- ☆29Updated 2 years ago
- ☆55Updated 2 weeks ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆40Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆66Updated 4 years ago
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- Updated version of Silicos-it's shape-based alignment tool☆45Updated 3 months ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆42Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year