i-shah / ml-organ-toxLinks
Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data
☆10Updated 8 years ago
Alternatives and similar repositories for ml-organ-tox
Users that are interested in ml-organ-tox are comparing it to the libraries listed below
Sorting:
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 10 years ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated last year
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆26Updated 2 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 5 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆13Updated 4 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆39Updated last year
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆33Updated last year
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Automated QSAR based on multiple small molecule descriptors☆37Updated 6 months ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated 5 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- ☆11Updated last year
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Updated 2 years ago
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆34Updated 8 months ago
- Computational Analysis of Novel Drug Opportunities☆36Updated 2 weeks ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- StarGazer is a tool designed for rapidly assessing drug repositioning opportunities. It combines multi-source, multi-omics data with a no…☆35Updated last year
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- ☆33Updated last year
- ☆15Updated 3 years ago
- ☆35Updated this week
- ☆46Updated 2 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 3 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆29Updated last year
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- ☆48Updated last year