djmaity / md-davisLinks
MD DaVis: A python package to analyze molecular dynamics trajectories of proteins
☆16Updated 7 months ago
Alternatives and similar repositories for md-davis
Users that are interested in md-davis are comparing it to the libraries listed below
Sorting:
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated this week
- Paper for release☆11Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- MEGADOCK on Google Colaboratory☆17Updated last year
- ☆15Updated 2 weeks ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- For the purpose of post progressing of MD carried by gromacs☆22Updated 2 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- Flexible Artificial Intelligence Docking☆17Updated 3 weeks ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Data repository for pkasolver☆13Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 3 months ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- ☆13Updated 4 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 11 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 3 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- ☆15Updated 3 weeks ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- Python API for Pharmer☆12Updated 6 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆23Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆14Updated this week
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago