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:
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 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
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 10 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆26Updated 2 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Updated 5 years ago
- comparing drug classification methods☆22Updated 5 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 2 years ago
- ☆10Updated 6 years ago
- Computational Analysis of Novel Drug Opportunities☆39Updated 3 months ago
- This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…☆27Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last month
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 years ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated 2 years ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Updated 2 years ago
- Automated QSAR based on multiple small molecule descriptors☆39Updated 9 months ago
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆32Updated last year
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 2 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Generates consistent PSSM and/or PDB files for protein-protein complexes☆20Updated 3 years ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆33Updated last year
- This is a deep learning model used to predict molecular energy☆13Updated 6 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago