Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU
☆17Nov 19, 2024Updated last year
Alternatives and similar repositories for vinaGPU
Users that are interested in vinaGPU are comparing it to the libraries listed below
Sorting:
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆11Dec 1, 2025Updated 3 months ago
- Protein-Protein Docking using Genetic Algorithm☆20Feb 8, 2026Updated 3 weeks ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Jun 7, 2021Updated 4 years ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆88Oct 27, 2023Updated 2 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- ☆26Apr 2, 2024Updated last year
- A tutorials suite for BioSimSpace.☆34Oct 22, 2025Updated 4 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- Temperature generator for Replica Exchange MD simulations☆29Dec 14, 2022Updated 3 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Dec 2, 2024Updated last year
- Graph variational encoders for drug engineering and potentiation☆31Jul 11, 2023Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 5 years ago
- A documentation automation system for SaMD and medical device software. Documentation-as-code for ISO62304 compliant development processe…☆13Feb 8, 2026Updated 3 weeks ago
- Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…☆12Jan 2, 2025Updated last year
- VMD Plugin and associated scripts to build lignin structures from topological specifications☆17Jul 17, 2025Updated 7 months ago
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆35Feb 3, 2026Updated 3 weeks ago
- A python package for computer-aid drug design.☆42Nov 21, 2025Updated 3 months ago
- Evaluation of Oasis Platform - simple install, UI and API☆14Feb 9, 2026Updated 3 weeks ago
- ☆14Feb 12, 2025Updated last year
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 2023Updated 2 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆10Sep 1, 2025Updated 6 months ago
- Open Policy Agent for FHIR APIs☆11Apr 19, 2024Updated last year
- A General Quantum Software☆17Updated this week
- Coarse grain to atomistic molecular coordinate and topology converter☆17Mar 13, 2025Updated 11 months ago
- Machine learning prediction of enzyme optimum pH☆50Apr 29, 2025Updated 10 months ago
- 一个底层基于matrix的自动求导框架,并封装了一个DNN和一个RNN☆10Dec 3, 2020Updated 5 years ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- Converts HDF5 files from EIGER detectors to miniCBF format☆10Dec 14, 2018Updated 7 years ago
- A package for uncertainty estimation with PyTorch☆12Aug 26, 2021Updated 4 years ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Feb 8, 2026Updated 3 weeks ago
- Ice gradient estimation for cryoEM☆11Oct 11, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- Perform probe-guided blind docking with FTMap and DOCK6☆10Apr 25, 2023Updated 2 years ago
- Implementation of the Slow Feature Analysis algorithm for unsupervised learning☆12Jul 25, 2022Updated 3 years ago
- A light-weighted UMLS-based data augmentation for biomedical NLP tasks including Named Entity Recognition and sentence classification.☆10Apr 6, 2021Updated 4 years ago
- Facile exploration and assessment of chemical tautomer space.☆13Aug 20, 2025Updated 6 months ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Jan 2, 2026Updated 2 months ago