Machine Learning in Drug Discovery Resources 2024
☆254Apr 27, 2025Updated 10 months ago
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:
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 4 months ago
- 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☆54Feb 27, 2025Updated last year
- Practical Cheminformatics Tutorials☆1,201Mar 8, 2026Updated 2 weeks ago
- Experiments for the method comparison paper.☆38Oct 3, 2025Updated 5 months ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- Foster the development of impactful AI models in drug discovery.☆140Aug 22, 2025Updated 7 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆91Jun 3, 2025Updated 9 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆217Mar 17, 2026Updated last week
- ai_in_chemistry_workshop☆80Sep 16, 2024Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆16Feb 12, 2026Updated last month
- Implementations of different GNNs from scratch for chemists☆164Feb 26, 2026Updated 3 weeks ago
- Some useful RDKit functions☆222Mar 18, 2026Updated last week
- Thompson Sampling☆78May 7, 2025Updated 10 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- A graph-based workflow manager for computational chemistry pipelines☆71Feb 18, 2026Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆72Mar 18, 2026Updated last week
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- BitBIRCH clustering algorithm☆122Oct 21, 2025Updated 5 months ago
- List of Molecular and Material design using Generative AI and Deep Learning☆928Updated this week
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆975Updated this week
- 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
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆111Oct 31, 2024Updated last year
- Uni-Dock: a GPU-accelerated molecular docking program☆285Dec 15, 2025Updated 3 months ago
- Plausibility checks for generated molecule poses.☆363Mar 7, 2026Updated 2 weeks ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆112Updated this week
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated 11 months ago
- ☆53Sep 19, 2025Updated 6 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆117Oct 31, 2023Updated 2 years ago
- Practical Cheminformatics Blog Posts☆70Feb 10, 2026Updated last month
- ☆103Feb 15, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- A curated list of Cheminformatics libraries and software.☆843Mar 15, 2024Updated 2 years ago
- Simple package for fast molecular similarity searches☆165Mar 11, 2026Updated 2 weeks ago
- ☆62Jun 30, 2025Updated 8 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆61Jan 30, 2026Updated last month
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆60Sep 23, 2025Updated 6 months ago
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year