Valdes-Tresanco-MS / AMDock-win
(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
☆63Updated 2 years ago
Alternatives and similar repositories for AMDock-win:
Users that are interested in AMDock-win are comparing it to the libraries listed below
- MD pharmacophores and virtual screening☆33Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- A Consensus Docking Plugin for PyMOL☆69Updated 9 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆65Updated 5 months ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆45Updated 2 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆58Updated last year
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆43Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆54Updated 2 months ago
- ☆12Updated 4 years ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆16Updated this week
- ☆85Updated last month
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated last year
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆28Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Fully automated high-throughput MD pipeline☆57Updated this week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- binding free energy estimator 2☆112Updated 3 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆64Updated last month
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆71Updated 7 months ago
- ☆39Updated 8 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆121Updated 3 weeks ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated 11 months ago
- Compilation of chemoinformatics and machine learning techniques☆57Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆63Updated 2 weeks ago
- Python package to facilitate the use of popular docking software☆16Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated last year
- ☆55Updated last year
- Programs to calculate phys-chem properties of synthetic peptides and proteins: isoelectric point and extinction coefficients.☆33Updated 3 weeks ago