Coding and data materials for the Event Fund AI for Drug Discovery Course
☆10Mar 2, 2026Updated last week
Alternatives and similar repositories for event-fund-ai-drug-discovery
Users that are interested in event-fund-ai-drug-discovery are comparing it to the libraries listed below
Sorting:
- Automated QSAR based on multiple small molecule descriptors☆44Nov 18, 2024Updated last year
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated 10 months ago
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated 7 months ago
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 2 years ago
- ☆37Feb 14, 2022Updated 4 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- ☆41Nov 2, 2024Updated last year
- Content for a 5 day mini-course on using R for Pharmacometrics☆13Aug 10, 2015Updated 10 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 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
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆169Oct 10, 2025Updated 5 months ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 4 years ago
- ☆41Mar 26, 2025Updated 11 months ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- When you face some problem in drug discovery, just delete☆12Aug 3, 2024Updated last year
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated last year
- VenomPred 2.0 API☆11Feb 4, 2026Updated last month
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- App for serotonergic targets☆12Jan 8, 2026Updated 2 months ago
- ☆14Apr 15, 2024Updated last year
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆20Mar 31, 2024Updated last year
- Prediction of the activity of molecules/ligands that have been tested to bind or not bind to Beta-Lactamases using machine learning cl…☆10Updated this week
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- ☆13Jan 30, 2025Updated last year
- Privacy preserving machine learning for small molecule data☆13Mar 2, 2026Updated last week
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Experimental toolbox for quantum Shapley values.☆10Jan 2, 2024Updated 2 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- ☆13Jun 23, 2025Updated 8 months ago
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- ☆10Feb 12, 2025Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- ☆14Dec 31, 2024Updated last year
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago