Compilation of chemoinformatics and machine learning techniques
☆62Jul 20, 2025Updated 8 months ago
Alternatives and similar repositories for Chemoinformatics-tutos
Users that are interested in Chemoinformatics-tutos are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the …☆25May 26, 2023Updated 2 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆14Jan 25, 2024Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated 2 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 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.
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆29Jul 28, 2023Updated 2 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆165Sep 9, 2025Updated 6 months ago
- COVID-19 Drug Design using Generative RNN-LSTM☆14Sep 14, 2020Updated 5 years ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆38Oct 13, 2025Updated 5 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 6 months ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Practical Cheminformatics Tutorials☆1,205Mar 22, 2026Updated last week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- ☆37Feb 14, 2022Updated 4 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆975Mar 19, 2026Updated last week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- ☆13Jul 11, 2023Updated 2 years 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.
- ☆13Dec 5, 2024Updated last year
- ☆101Feb 24, 2025Updated last year
- ☆23May 15, 2019Updated 6 years ago
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 5 years ago
- ☆21Oct 2, 2024Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- ☆21Dec 11, 2024Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Sep 25, 2024Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 4 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.
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- Implementations of different GNNs from scratch for chemists☆164Feb 26, 2026Updated last month
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆483Updated this week
- A Python package for processing molecules with RDKit in scikit-learn☆217Updated this week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆53Mar 10, 2025Updated last year
- RDKit related blog posts, notebooks, and data.☆153Jan 24, 2026Updated 2 months ago