Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across Protein Families".
☆18Nov 14, 2023Updated 2 years ago
Alternatives and similar repositories for KIN
Users that are interested in KIN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆36Oct 14, 2024Updated last year
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated last week
- TUPÃ: Electric field analyses for molecular simulations☆24Jun 2, 2026Updated last week
- A Python package to generate free energy landscape (FEL) of molecular dynamics (MD) trajectory obtained from GROMACS. It also extracts th…☆15Apr 4, 2025Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆172May 22, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A unified and modular interface to homology modelling software☆12Sep 27, 2023Updated 2 years ago
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 10 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆61Mar 3, 2026Updated 3 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆35Jan 6, 2026Updated 5 months ago
- Exploratory PyMOL-MDAnalysis molecular visualization system.☆19Apr 14, 2022Updated 4 years ago
- ☆45Jan 10, 2024Updated 2 years ago
- ☆13May 24, 2026Updated 2 weeks ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆17Jul 7, 2024Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- Display PackedPose objects, Pose objects, or PDB files within a Jupyter notebook and Google Colab☆11Oct 16, 2022Updated 3 years ago
- [𝐧𝐚𝐭𝐮𝐫𝐞 𝐦𝐚𝐜𝐡𝐢𝐧𝐞 𝐢𝐧𝐭𝐞𝐥𝐥𝐢𝐠𝐞𝐧𝐜𝐞] ImmunoStruct enables multimodal deep learning for immunogenicity prediction☆46Mar 5, 2026Updated 3 months ago
- ☆30May 12, 2026Updated last month
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- ☆14May 15, 2024Updated 2 years ago
- ☆57Apr 15, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 6 months ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated 2 years ago
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16May 6, 2026Updated last month
- No description yet.☆17Aug 8, 2024Updated last year
- Analysis of alphafold and colabfold results☆47May 22, 2026Updated 3 weeks ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆31Mar 14, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 3 months ago
- Data visualizations for biomolecular dynamics☆17Oct 30, 2018Updated 7 years ago
- ☆13Jul 25, 2025Updated 10 months ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- A protein structure dataset that combines 3D atomic coordinates with biophysical and evolutionary properties for every atom in every "cle…☆38Jul 25, 2024Updated last year
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago