mokarrom / mpi-vinaLinks
An MPI based parallel implementation of Autodock Vina
☆16Updated 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:
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Updated 3 weeks ago
- ☆31Updated 2 months ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆10Updated 6 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆8Updated 2 years ago
- The code for the QuickVina homepage.☆34Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆13Updated 4 years ago
- gromacs(Protein-Ligand Complex)☆11Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- Supporting Information of Publications☆14Updated 6 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆16Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- For the purpose of post progressing of MD carried by gromacs☆22Updated 2 weeks ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆14Updated 2 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Updated 5 years ago