jRicciL / ML-ensemble-dockingLinks
Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
☆23Updated 3 years ago
Alternatives and similar repositories for ML-ensemble-docking
Users that are interested in ML-ensemble-docking are comparing it to the libraries listed below
Sorting:
- ☆33Updated last year
- ☆20Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆19Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆48Updated 2 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆28Updated 7 months ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 9 months ago
- ☆12Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆49Updated 2 months ago
- ☆12Updated 3 years ago
- ☆26Updated 2 years ago
- Open-source online virtual screening tools for large databases☆27Updated last year
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆13Updated last year
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆34Updated last year