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☆16Jan 17, 2026Updated 2 months ago
- ☆24Jun 23, 2021Updated 4 years ago
- active learning for accelerated high-throughput virtual screening☆202Jun 15, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A Python package for peptide sequence analysis built around ProForma 2.1 notation. Calculate masses, generate fragments, predict isotopic…☆16Apr 6, 2026Updated last week
- 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☆23Apr 8, 2026Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆491Mar 30, 2026Updated 2 weeks ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆62Sep 5, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 8 years ago
- ☆80Feb 26, 2024Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆163Feb 17, 2026Updated last month
- Dynamic pharmacophore modeling of molecular interactions☆41Apr 26, 2024Updated last year
- Identifying silly molecules☆17May 12, 2022Updated 3 years ago
- Constant pH simulation with OpenMM☆19Mar 10, 2026Updated last month
- ☆39Feb 5, 2024Updated 2 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 6 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆75Apr 6, 2026Updated last week
- ☆104Feb 15, 2024Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- Molecular bloom filter tool☆129Mar 23, 2026Updated 3 weeks ago
- ☆13Mar 26, 2024Updated 2 years ago
- CReM: chemically reasonable mutations framework☆265Mar 17, 2026Updated 3 weeks ago
- Synthesis generative model☆47Apr 24, 2025Updated 11 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.
- Computational Analysis of Novel Drug Opportunities☆41Jan 9, 2026Updated 3 months ago
- ☆13Apr 11, 2019Updated 7 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 5 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆115Dec 5, 2025Updated 4 months ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- ☆42Jan 1, 2024Updated 2 years ago