jRicciL / ML-ensemble-dockingLinks
Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
☆24Updated 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:
- ☆51Updated 4 months ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆20Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆12Updated 2 years ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- ☆33Updated last year
- ☆16Updated 11 months ago
- ☆20Updated 8 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 6 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- ☆30Updated last year
- ☆26Updated 2 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 11 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆19Updated 11 months ago
- ☆28Updated 2 years ago