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:
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Updated 5 years ago
- StarGazer is a tool designed for rapidly assessing drug repositioning opportunities. It combines multi-source, multi-omics data with a no…☆35Updated 2 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Computational Analysis of Novel Drug Opportunities☆40Updated last week
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 11 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 5 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- Web application for protein-ligand binding sites analysis and visualization☆16Updated 3 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆28Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆17Updated last year
- comparing drug classification methods☆22Updated 5 years ago
- KDS software for Kinase Drug Selectivity☆11Updated 2 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated 2 years ago
- ☆10Updated 6 years ago
- Derivation of structural alerts from bioactivity data sets☆31Updated 9 years ago
- Peptide Virtual Screening Pipeline☆12Updated 6 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 3 years ago
- Automated QSAR based on multiple small molecule descriptors☆44Updated last year
- The Supplementary data in the paper "A Survey and Systematic Assessment of Computational Methods for Drug Response Prediction"☆12Updated 6 years ago
- Tools for molecular Docking☆27Updated 5 months ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 5 years ago
- A unified and modular interface to homology modelling software☆11Updated 2 years ago
- This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…☆27Updated 4 years ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆34Updated last year
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated 2 weeks ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago