faster docking
☆21Apr 7, 2021Updated 5 years ago
Alternatives and similar repositories for dockop
Users that are interested in dockop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16May 5, 2026Updated 2 months ago
- ☆24Jun 23, 2021Updated 5 years ago
- active learning for accelerated high-throughput virtual screening☆211Jun 15, 2024Updated 2 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.
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 3 months ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆514Updated this week
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 10 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆46Jul 23, 2023Updated 3 years 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.
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 9 years ago
- Constant pH simulation with OpenMM☆20Mar 10, 2026Updated 4 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆168Feb 17, 2026Updated 5 months ago
- A Python package for peptide sequence analysis built around ProForma 2.1 notation. Calculate masses, generate fragments, predict isotopic…☆18Jul 10, 2026Updated 2 weeks ago
- Computational Analysis of Novel Drug Opportunities☆42Updated this week
- ☆80Feb 26, 2024Updated 2 years ago
- ☆40Feb 5, 2024Updated 2 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years 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.
- Standalone charge assignment from Espaloma framework.