Open-source protein-based pharmacophore modeling software
☆40Feb 15, 2025Updated last year
Alternatives and similar repositories for OpenPharmaco
Users that are interested in OpenPharmaco 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 Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆98Jul 15, 2025Updated 11 months ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 10 months ago
- 3D ligand-based pharmacophore modeling☆55Apr 18, 2026Updated 2 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- Cloud-based Drug Binding Structure Prediction☆48Feb 9, 2026Updated 4 months 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.
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆19May 31, 2026Updated last month
- An open library to work with pharmacophores.☆53Jul 6, 2023Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆70Jun 17, 2026Updated 2 weeks ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- ☆54Jan 17, 2026Updated 5 months ago
- Tutorial using PLANTS (Protein-Ligand ANTSystem)☆13Jul 27, 2024Updated last year
- Open-source online virtual screening tools for large databases☆46Mar 11, 2026Updated 3 months ago
- ☆24Jul 27, 2021Updated 4 years ago
- ☆63Sep 18, 2025Updated 9 months ago
- 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.
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated 3 weeks ago
- Statistical Analysis of Docking Results and Scoring functions☆21May 14, 2026Updated last month
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated last year
- Parallel Molecular Docking using PLANTS software☆15Dec 8, 2024Updated last year
- Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and ba…☆11Nov 26, 2022Updated 3 years ago
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆85Nov 18, 2025Updated 7 months ago
- The official repository of Uni-pKa☆111Apr 1, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- 3D pharmacophore signatures and fingerprints☆115May 8, 2025Updated last year
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- ☆39Jun 4, 2024Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆74Aug 23, 2022Updated 3 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Jun 25, 2026Updated last week
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated 2 years ago
- python code for Multi-Coordinate Driving (MCD) method☆15Jul 16, 2024Updated last year
- 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.
- ☆28Oct 30, 2023Updated 2 years ago
- ☆60May 9, 2025Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆143Nov 10, 2025Updated 7 months ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 4 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆174May 22, 2026Updated last month
- ☆12Aug 30, 2021Updated 4 years ago
- ☆41May 22, 2024Updated 2 years ago