pritampanda15 / PandaDockLinks
PandaDock: A Physics-Based Molecular Docking using Python
☆73Updated 3 weeks ago
Alternatives and similar repositories for PandaDock
Users that are interested in PandaDock are comparing it to the libraries listed below
Sorting:
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 4 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆143Updated 2 months ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆161Updated last month
- Ligand-Protein Interaction Mapping☆59Updated 3 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆52Updated 3 months ago
- 📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact☆48Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated last year
- Slides + Iframe = sliFrame☆55Updated 4 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆83Updated 2 months ago
- Ready-To-Use Pymol Plugin for Docking and Minimization☆11Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆37Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated 2 weeks ago
- Molecular Dynamics for Experimentalists☆62Updated 2 weeks ago
- Fully automated high-throughput MD pipeline☆67Updated this week
- A python module to plot secondary structure schemes☆25Updated last year
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆70Updated 7 months ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆19Updated 8 months ago
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆62Updated last month
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆76Updated last month
- ☆76Updated 3 years ago
- ☆93Updated 6 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 8 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆72Updated 4 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆53Updated 2 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 6 months ago
- ☆53Updated 5 months ago