pritampanda15 / PandaDockLinks
PandaDock: A Physics-Based Molecular Docking using Python
☆69Updated last week
Alternatives and similar repositories for PandaDock
Users that are interested in PandaDock are comparing it to the libraries listed below
Sorting:
- Ligand-Protein Interaction Mapping☆53Updated last month
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆77Updated last month
- Quick mapping of Uniprot sequences to PDB structures☆31Updated 2 months ago
- ☆65Updated last year
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated this week
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- ☆89Updated 3 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆33Updated last year
- Slides + Iframe = sliFrame☆54Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated 2 weeks ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 4 months ago
- ☆45Updated 3 weeks ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆128Updated this week
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated last week
- BitBIRCH clustering algorithm☆76Updated last week
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- Molecular Dynamics for Experimentalists☆57Updated this week
- A curated list of tools and servers for computer-aided drug design and discovery.☆27Updated 2 weeks ago
- ☆68Updated 11 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆54Updated 5 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆46Updated 5 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 7 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆45Updated 3 weeks ago
- De novo drug design with deep interactome learning☆35Updated 11 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 3 months ago