MD-ligand-receptor is a bioinformatics pipeline written in Python for analyzing non-covalent ligand-receptor interactions in 3D structures starting from a molecular dynamic trajectory.
☆12Jun 18, 2023Updated 3 years ago
Alternatives and similar repositories for MD_ligand_receptor
Users that are interested in MD_ligand_receptor are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…☆12Jan 2, 2025Updated last year
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆77Sep 23, 2025Updated 10 months ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated 2 years ago
- [NeurIPS 2024] State Space Models on Temporal Graphs: A First-Principles Study☆16Dec 31, 2024Updated last year
- Ligand-Protein Interaction Mapping☆81Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…☆14Jan 1, 2025Updated last year
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆18Jun 16, 2025Updated last year
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated last year
- ☆34Sep 23, 2023Updated 2 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆22Mar 13, 2018Updated 8 years ago
- Visualization tool for changing networks☆20May 11, 2018Updated 8 years ago
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆24Sep 26, 2024Updated last year
- This repository contains the code for the Arduino Real Time Plotting learning series. The modules used are Pyserial and Matplotlib.☆17Jul 30, 2022Updated 4 years ago
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆21Mar 28, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- MD_quick_plot helps you plot MD simulation data figures using structural and trajectory files. Compatible formats include GROMACS, AMBER,…☆24Jul 26, 2026Updated 2 weeks ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆66Aug 2, 2025Updated last year
- ☆18Jul 26, 2024Updated 2 years ago
- DynamicGT: a dynamic-aware geometric transformer model to predict protein binding interfaces in flexible and disordered regions☆16Jun 18, 2026Updated last month
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆15Jan 25, 2024Updated 2 years ago
- An intelligent command line interface for ChimeraX☆24Jun 14, 2026Updated last month
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Feb 7, 2017Updated 9 years ago
- Data and codes for BioBERT-MRC☆11Oct 5, 2021Updated 4 years ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆25Jun 30, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search☆21Nov 23, 2024Updated last year
- SPRINT: Scoring PRotein INTeractions☆17Aug 11, 2020Updated 5 years ago
- Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network☆44Jun 23, 2022Updated 4 years ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆152Feb 12, 2025Updated last year
- Text mining tool to retrieve protein-protein interactions from the scientific literature.☆13Jun 9, 2019Updated 7 years ago
- ☆69Mar 16, 2025Updated last year
- Code for generating ensembles with IDPFold2☆22Updated this week
- Code repository for "Prioritizing Repurposable Drugs for SARS-CoV-2 using Deep Learning and Population-based Validation"☆16May 2, 2025Updated last year
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆31Jul 27, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Named Entity Recognition (NER) of diseases☆13Feb 10, 2022Updated 4 years ago
- With this snakemake pipeline you can process your MPRA sequencing data (assignment and count). It is the standard MPRA pipeline of the IG…☆16Updated this week
- web viewer for plasmid DNA, RNA, and proteins☆16Jun 16, 2017Updated 9 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Associated code for EvoWeaver publication☆17May 19, 2025Updated last year
- Convert coarse-grained protein structure to all-atom model☆62Jun 7, 2025Updated last year
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆27Apr 9, 2026Updated 4 months ago