jacquesboitreaud / vina_dockingLinks
Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
☆22Updated 5 years ago
Alternatives and similar repositories for vina_docking
Users that are interested in vina_docking are comparing it to the libraries listed below
Sorting:
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- Python API for Pharmer☆12Updated 6 years ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- ☆17Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆26Updated 2 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 5 months ago
- ☆12Updated last year
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆25Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 3 months ago
- ☆48Updated last month
- Contributed and additional nodes for maize☆14Updated 3 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆16Updated 11 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- ☆25Updated 11 months ago
- ☆11Updated 11 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆13Updated 10 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Lightweight induced fit docking☆21Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago