Machine Learning in Drug Discovery Resources 2024
☆270Apr 27, 2025Updated last year
Alternatives and similar repositories for resources_2025
Users that are interested in resources_2025 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Practical Cheminformatics Tutorials☆1,339Aug 22, 2026Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Mordred port in cpp☆59Aug 26, 2026Updated 2 months ago
- Some useful RDKit functions☆242Oct 15, 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.
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆94Jun 3, 2025Updated last year
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,093Updated this week
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated 2 months ago
- Implementations of different GNNs from scratch for chemists☆184Sep 2, 2026Updated 2 months ago
- Tutorial for the OpenADMET-PXR blind challenge☆12Jul 23, 2026Updated 3 months ago
- ai_in_chemistry_workshop☆81Sep 16, 2024Updated 2 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆230Updated this week
- Experiments for the method comparison paper.☆41Oct 3, 2025Updated last year
- CheMeleon Descriptor-based Foundation Model☆163Oct 12, 2026Updated 2 weeks 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.
- BitBIRCH clustering algorithm☆134Oct 21, 2025Updated last year
- An introduction to small molecule drug design with practicals☆15Sep 10, 2026Updated last month
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆132Updated this week
- Foster the development of impactful AI models in drug discovery.☆146Aug 22, 2025Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆281Oct 26, 2026Updated last week
- Generate Simple Pharmacophore Models with RDKit☆52Sep 30, 2026Updated last month
- ChEMBL database structure pipelines☆251Nov 24, 2025Updated 11 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated 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.
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 8 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 5 months ago
- ☆10Apr 19, 2026Updated 6 months ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆115Oct 31, 2024Updated 2 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆952Updated this week
- Plausibility checks for generated molecule poses.☆418Oct 3, 2026Updated 3 weeks ago
- Thompson Sampling☆82May 7, 2025Updated last year
- Simple package for fast molecular similarity searches☆185Jul 16, 2026Updated 3 months ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated 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.
- 2025 RDKit UGM☆30Sep 10, 2026Updated last month
- Resources, Code, and Other things I use to teach Cheminformatics.☆180Dec 7, 2024Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆24Feb 20, 2025Updated last year
- Extracting medicinal chemistry intuition via preference machine learning☆124Oct 21, 2026Updated last week
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- A graph-based workflow manager for computational chemistry pipelines☆87Feb 18, 2026Updated 8 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago