EnriqueSPR / drug_discovery_projectView external linksLinks
A computational drug discovery project, in which bioinformatic and machine learning tools are used to identify possible molecular targets and drug chemical features to treat prostate cancer
☆23Feb 12, 2021Updated 5 years ago
Alternatives and similar repositories for drug_discovery_project
Users that are interested in drug_discovery_project are comparing it to the libraries listed below
Sorting:
- Tutorial for "Advances in machine learning for molecules" (for Summer School for Machine Learning in Bioinformatics, https://cs.hse.ru/ss…☆21Aug 26, 2020Updated 5 years ago
- This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, B…☆11Oct 1, 2021Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆27Apr 6, 2022Updated 3 years ago
- For my midterm project of the Machine Learning Zoomcamp, I decided to work in the Open Bioinformatics Research Project proposed by Data P…☆10Nov 2, 2021Updated 4 years ago
- ☆12Feb 17, 2023Updated 3 years ago
- Learn fundamentals of scientific computing for biochemistry using Jupyter notebooks in Python☆16Dec 2, 2025Updated 2 months ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 3 years ago
- Introduction to Ancient Metagenomics Book☆15Nov 27, 2025Updated 2 months ago
- Curated list on Deep Transformers Applications on Biology and Chemistry☆18Apr 8, 2023Updated 2 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- Script to facilitate the making of horizontal scripts☆18May 25, 2024Updated last year
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- Source code and data repository for "Ensembles of knowledge graph embedding models improve predictions for drug discovery"☆20Jan 17, 2024Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆24Nov 7, 2025Updated 3 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 4 months ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Aug 9, 2022Updated 3 years ago
- ☆17Sep 7, 2023Updated 2 years ago
- Resources for Learning Cheminformatics with the RDKit☆18Apr 7, 2019Updated 6 years ago
- Scripts to do docking, single virtual screening, and etc.☆21Dec 19, 2023Updated 2 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Sep 10, 2022Updated 3 years ago
- drugdesign.org source of truth☆28Feb 18, 2024Updated last year
- Python 3 and BeautifulSoup to process job listings on popular websites.☆26Dec 30, 2017Updated 8 years ago
- ☆24Jul 5, 2023Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- De Novo Drug Design with RNNs and Transformers☆167Updated this week
- A Python library for structural cheminformatics☆103Nov 18, 2025Updated 2 months ago
- The objective of this work is to develop machine learning (ML) methods that can accurately predict adverse drug reactions (ADRs) using th…☆27Oct 25, 2023Updated 2 years ago
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 4 months ago
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆28Feb 6, 2026Updated last week
- ☆39Jun 24, 2024Updated last year
- ☆27Sep 1, 2021Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 4, 2026Updated last week
- My computational biology course as it evolves in real time☆14Aug 31, 2021Updated 4 years ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- ☆13Updated this week
- BiocSwirl is a series of in-depth swirlify generated courses used to teach bioinformatics workflows in R/Bioconductor using an interactiv…☆30Apr 4, 2021Updated 4 years ago
- pyKVFinder: Python-C parallel KVFinder☆35Jan 28, 2026Updated 2 weeks ago