Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking
☆80Dec 30, 2024Updated last year
Alternatives and similar repositories for iqb-2024
Users that are interested in iqb-2024 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Jul 15, 2024Updated last year
- Implementations of different GNNs from scratch for chemists☆164Updated this week
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated last year
- Alexandria Chemistry Toolkit☆16Updated this week
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated 11 months 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.
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆92Jun 3, 2025Updated 10 months ago
- Hands-on workshop showing good software development practices to create a Python package.☆43Mar 18, 2026Updated last month
- Pipeline converting PDB files to docking-ready PDBQT format☆21Apr 23, 2025Updated 11 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 4 months ago
- ☆13Dec 5, 2024Updated last year
- Slides + Iframe = sliFrame☆56Apr 6, 2025Updated last year
- A meticulously curated resource list focused on computational methods for drug discovery.☆100Updated this week
- Dose response curves and DIP rates for cell proliferation data in Python☆14Updated this week
- Ligand-Protein Interaction Mapping☆80Mar 31, 2026Updated 2 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.
- 📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact☆87Jan 25, 2026Updated 2 months ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated last month
- ☆12Oct 9, 2024Updated last year
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- ☆13Jul 25, 2025Updated 8 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and stru…☆24Aug 14, 2023Updated 2 years ago
- ☆18Aug 28, 2025Updated 7 months ago
- ☆28Jun 18, 2023Updated 2 years ago
- 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.
- ☆15Sep 27, 2024Updated last year
- ☆26Feb 23, 2026Updated last month
- Effective drug-target interaction prediction with mutual interaction neural network☆33May 8, 2022Updated 3 years ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆54Feb 25, 2026Updated last month
- A Reproducible Untargeted Metabolomics Data Processing Pipeline☆11Mar 18, 2021Updated 5 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆31Apr 4, 2026Updated 2 weeks ago
- Python interface for RCSB.org API services☆62Mar 30, 2026Updated 2 weeks ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆83Dec 21, 2025Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 2 months 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.
- Molecular Dynamics for Experimentalists☆65Nov 18, 2025Updated 5 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆24Jul 21, 2024Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆46Jan 10, 2024Updated 2 years ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆24Oct 18, 2025Updated 6 months ago
- ☆24May 26, 2025Updated 10 months ago
- Code for designing biased protein states☆77Feb 13, 2026Updated 2 months ago
- Docking Tool Benchmarking Workflow☆25Jul 17, 2024Updated last year