Cloud-based Drug Binding Structure Prediction
☆53Aug 27, 2026Updated 2 months ago
Alternatives and similar repositories for Cloud-Bind
Users that are interested in Cloud-Bind are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Oct 26, 2026Updated last week
- Cloud-based molecular simulations for everyone☆508Aug 26, 2026Updated 2 months ago
- ☆15Jul 5, 2022Updated 4 years ago
- a collection of colabs useful for molecular biology☆34Feb 27, 2024Updated 2 years ago
- ☆91Jul 19, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 3 years ago
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated 4 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆20Jul 11, 2024Updated 2 years ago
- Uni-Dock: a GPU-accelerated molecular docking program☆315Jul 20, 2026Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 11 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated last year
- Python script to run Vina-GPU against the AlphaFold proteome of any species☆10Apr 23, 2026Updated 6 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆174Aug 18, 2026Updated 2 months ago
- 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.
- ☆13May 24, 2026Updated 5 months ago
- Fully automated high-throughput MD pipeline☆109Sep 18, 2026Updated last month
- Structure-informed machine learning for kinase modeling☆61Oct 26, 2026Updated last week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 10 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆64Mar 3, 2026Updated 8 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 7 months ago
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆27Updated this week
- Reinforcement learning environments for drug discovery☆19Aug 23, 2024Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆70Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆27Dec 31, 2021Updated 4 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆154Jan 13, 2026Updated 9 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆134Oct 5, 2026Updated 3 weeks ago
- Scripts for protonating proteins and ligands☆19Sep 21, 2026Updated last month
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Tools for molecular Docking☆32Sep 22, 2026Updated last month
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆83Mar 27, 2025Updated last year
- ☆12Jul 16, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 8 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆47Oct 2, 2025Updated last year
- Bokeh extensions to plot molecules easily☆11Jul 14, 2025Updated last year
- Molecular multi-instance machine learning☆61Sep 29, 2025Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆42Oct 14, 2026Updated 2 weeks ago
- Open-source SBDD toolkit for standardized import of binding poses, restrained OpenMM minimization, pose QC, protein-ligand interaction an…☆23Sep 11, 2026Updated last month