UCL / Open_Docking_Lab_HandbookLinks
A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.
☆22Updated 3 years ago
Alternatives and similar repositories for Open_Docking_Lab_Handbook
Users that are interested in Open_Docking_Lab_Handbook are comparing it to the libraries listed below
Sorting:
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 5 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 3 months ago
- ☆21Updated 9 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last month
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 years ago
- ☆37Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3☆29Updated last year
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 3 years ago
- ☆28Updated 4 months ago
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆41Updated last year