asapdiscovery / asap-polaris-blind-challenge-examplesLinks
☆13Updated 3 weeks ago
Alternatives and similar repositories for asap-polaris-blind-challenge-examples
Users that are interested in asap-polaris-blind-challenge-examples are comparing it to the libraries listed below
Sorting:
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- ☆44Updated 3 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆40Updated last week
- faster docking☆19Updated 4 years ago
- Open-source protein-based pharmacophore modeling software☆24Updated 5 months ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆12Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆27Updated last month
- ☆34Updated 3 years ago
- ☆45Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆24Updated 11 months ago
- Deep learning for compound price prediction☆19Updated 10 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 8 months ago
- Updated version of Silicos-it's shape-based alignment tool☆42Updated last year
- mdml: Deep Learning for Molecular Simulations☆43Updated 2 months ago
- ☆29Updated last year
- Model Evaluation Toolkit☆27Updated 6 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆17Updated last year
- Yet another ML method comparison☆16Updated 2 years ago
- Mordred port in cpp☆50Updated 4 months ago
- ☆27Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆51Updated last week
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 4 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago