Ligand-Protein Interaction Mapping
☆80May 1, 2025Updated 10 months ago
Alternatives and similar repositories for PandaMap
Users that are interested in PandaMap are comparing it to the libraries listed below
Sorting:
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Updated this week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Feb 1, 2026Updated last month
- ☆46Dec 30, 2025Updated 2 months ago
- Implementation for SuperWater☆39Jan 9, 2026Updated last month
- ☆13Jul 11, 2023Updated 2 years ago
- Slides + Iframe = sliFrame☆55Apr 6, 2025Updated 10 months ago
- Kinase-focused fragment library☆67Jan 28, 2026Updated last month
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- ☆101Feb 24, 2025Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆140Nov 10, 2025Updated 3 months ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆75Aug 3, 2023Updated 2 years ago
- ☆32Sep 23, 2023Updated 2 years ago
- ☆92Aug 23, 2024Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆20Oct 2, 2024Updated last year
- ☆46Nov 19, 2025Updated 3 months ago
- ☆14Dec 31, 2024Updated last year
- MD-ligand-receptor is a bioinformatics pipeline written in Python for analyzing non-covalent ligand-receptor interactions in 3D structure…☆10Jun 18, 2023Updated 2 years ago
- 📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact☆81Jan 25, 2026Updated last month
- Structure-informed machine learning for kinase modeling☆61Feb 23, 2026Updated last week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆179Sep 19, 2025Updated 5 months ago
- Generate Simple Pharmacophore Models with RDKit☆43Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Jun 18, 2025Updated 8 months ago
- ☆68Apr 28, 2025Updated 10 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆25Sep 2, 2025Updated 6 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆393Updated this week
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆44Updated this week
- ☆36Jun 4, 2024Updated last year
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- ☆54Jan 17, 2026Updated last month
- OpenMM plugin to interface with PLUMED☆75Jan 15, 2026Updated last month
- Molecular filtering for drug discovery.☆72May 19, 2025Updated 9 months ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆24Jan 16, 2026Updated last month
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated last year
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆12Jan 15, 2026Updated last month
- Advanced tutorials for WESTPA 2.0☆15Updated this week