LabMolUFG / automated-qsar-frameworkLinks
Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
☆23Updated 5 years ago
Alternatives and similar repositories for automated-qsar-framework
Users that are interested in automated-qsar-framework are comparing it to the libraries listed below
Sorting:
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 3 years ago
- ☆45Updated 3 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- blogpost notebooks☆20Updated 5 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆23Updated 3 months ago
- cime public repository☆33Updated 2 years ago
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Updated 6 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- ☆14Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- ☆29Updated 2 years ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆34Updated 2 months ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆50Updated 10 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆52Updated 3 years ago
- Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G pr…☆43Updated 2 months ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- ☆33Updated last year
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆32Updated last year
- Scripts to do docking, single virtual screening, and etc.☆21Updated last year
- ☆31Updated 5 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated last month
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- ☆32Updated 7 months ago