UCL / Open_Docking_Lab_Handbook
A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.
☆22Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for Open_Docking_Lab_Handbook
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- Scripts to do docking, single virtual screening, and etc.☆15Updated 11 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3☆26Updated 2 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆24Updated 3 months ago
- Machine learning accelerated docking screens☆27Updated last month
- ☆20Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- Python package to facilitate the use of popular docking software☆14Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆23Updated 6 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆50Updated 3 weeks ago
- ☆33Updated 8 months ago
- ☆27Updated 5 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 2 years ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆13Updated this week
- ☆37Updated 3 months ago
- ☆27Updated 3 years ago
- ☆17Updated 9 months ago
- ☆32Updated 3 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆13Updated last year
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆61Updated 2 years ago