mokarrom / mpi-vinaLinks
An MPI based parallel implementation of Autodock Vina
☆17Updated 5 years ago
Alternatives and similar repositories for mpi-vina
Users that are interested in mpi-vina are comparing it to the libraries listed below
Sorting:
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- Python code to automatically interact with PDBePISA web server☆10Updated 3 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago
- ☆32Updated 8 months ago
- ☆10Updated 6 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Updated 3 months ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…☆14Updated 11 months ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- Protocols for running MD simulations in Gromacs☆10Updated last year
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆27Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated last month
- gromacs(Protein-Ligand Complex)☆11Updated 3 years ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- For the purpose of post progressing of MD carried by gromacs☆22Updated 5 months ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- ☆17Updated 3 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 11 years ago
- PCA and normal mode analysis of proteins☆19Updated last year
- iScore: an MPI supported software for ranking protein-protein docking models based on a random walk graph kernel and support vector machi…☆31Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 5 years ago
- ☆10Updated 4 years ago
- Contact map analysis for biomolecules; based on MDTraj☆47Updated last year