DeltaGroupNJUPT / QuickVina2-GPULinks
A heterogeneous OpenCL implementation of QuickVina2
☆14Updated 2 years ago
Alternatives and similar repositories for QuickVina2-GPU
Users that are interested in QuickVina2-GPU are comparing it to the libraries listed below
Sorting:
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- For the purpose of post progressing of MD carried by gromacs☆22Updated 3 months ago
- Paper for release☆11Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆18Updated last month
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- ☆10Updated 4 years ago
- A unified and modular interface to homology modelling software☆11Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆13Updated 4 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- ☆10Updated 6 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆21Updated last month
- The code for the QuickVina homepage.☆35Updated 2 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Updated 2 years ago
- Self explained tutorial for molecular dynamics simulation using gromacs☆34Updated 11 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆38Updated 4 months ago
- Personal Notes☆23Updated 3 months ago
- Flexible Artificial Intelligence Docking☆17Updated 2 months ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- an integrated tool for molecular docking and virtual screening☆73Updated 4 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- Supporting Information of Publications☆14Updated 6 years ago
- ☆13Updated 4 years ago