LabMolUFG / automated-qsar-framework
Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
☆18Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for automated-qsar-framework
- ☆28Updated last year
- cime public repository☆33Updated last year
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆25Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- blogpost notebooks☆19Updated 4 years ago
- Practical Cheminformatics Blog Posts☆52Updated 2 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆34Updated 9 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆21Updated 6 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆31Updated 10 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆25Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆34Updated last year
- ☆44Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆48Updated 4 years ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- ☆32Updated 3 years ago
- ☆13Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Write reproducible code for getting and processing ChEMBL☆68Updated 9 months ago
- Generative RNN for molecule de novo design☆17Updated 2 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆29Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆26Updated 9 months ago
- Computational Chemistry Workflows☆52Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆53Updated last year