Machine learning accelerated docking screens
☆71Jan 20, 2025Updated last year
Alternatives and similar repositories for conformalpredictor
Users that are interested in conformalpredictor are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- ☆14Nov 11, 2024Updated last year
- Tools for molecular Docking☆32Sep 22, 2026Updated last month
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated last month
- MolWall: "Wall of molecules" interface to see and rate molecules☆13Mar 15, 2023Updated 3 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 4 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆88Updated this week
- Cloud-based Drug Binding Structure Prediction☆53Aug 27, 2026Updated 2 months ago
- ☆40Feb 20, 2026Updated 8 months ago
- ☆20Feb 27, 2026Updated 8 months ago
- Molecular filtering for drug discovery.☆80Oct 1, 2026Updated last month
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- 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.
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆90Jan 8, 2025Updated last year
- ☆54Jan 17, 2026Updated 9 months ago
- Analysis script for SuMD trajectories☆11Mar 2, 2024Updated 2 years ago
- ☆15Jul 5, 2022Updated 4 years ago
- ☆23Oct 2, 2024Updated 2 years ago
- Plugin to show molecule images on mouseover using RDKit and Altair☆11May 15, 2024Updated 2 years ago
- Write reproducible code for getting and processing ChEMBL☆95Sep 14, 2025Updated last year
- Some useful RDKit functions☆242Oct 15, 2026Updated 2 weeks ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆26Oct 8, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- BitBIRCH clustering algorithm☆134Oct 21, 2025Updated last year
- 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
- ☆40Jun 10, 2025Updated last year
- molfeat - the hub for all your molecular featurizers☆235Oct 1, 2026Updated last month
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆85Updated this week
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Fully automated high-throughput MD pipeline☆109Sep 18, 2026Updated last month
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 5 years ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆169Oct 26, 2026Updated last week
- 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.
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆18Jun 25, 2024Updated 2 years ago
- ☆101Feb 24, 2025Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆29Aug 18, 2024Updated 2 years ago
- ☆10Jul 29, 2025Updated last year
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 8 months ago
- Let LLM run your MDs.☆265Sep 18, 2025Updated last year