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drug-toxicity-prediction-project

Convolutional Neural Network for detecting drug toxicity

drug2vec

a linear method to compress drug drug interactions into linear vectors

drug_design_models

This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent neural networks and nondominated sorting", "REINVENT 2.0: An AI Tool for De Novo Drug Design", "Hierarchical generation of molecular graphs using structural motifs", "Mol-CycleGAN: a generative model for molecular optimization", "Multi-objective de novo drug design with conditional graph generative model" and "Graph convolutional policy network for goal-directed molecular graph generation".

drug_gan

Trying to use GAN to generate new drug molecule

drug_solubility_prediction

Applying OLS, Ridge and Decision Tree to predict the solubility of molecules

drug_toxicity

drug_vae

VAE trained on MOSES SMILES to produce novel molecules with druglike properties.

drug_visualization_demo

Drug Clearance, EDA, and Visiualization Challenge

drugai

Generation and Classification of Drug Like molecule usings Neural Networks

drugai-1

Graph Neural Networks for Drug Efficacy Prediction

drugai_drug-likeness

Drug-Likeness

drugai_molgen

Currently only open-source a scaffold of the drug lead molecule generator using small LSTM network. More code will be released once we publish our work.

drugbank

User-friendly extensions of the DrugBank database

drugcell

A visible neural network model for drug response prediction

drugdesign

Code for the paper (in review, will be added soon)

drugdesign-1

PyMOL

drugdesign-2

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

drugdisco

A high throughput automated drug discovery pipeline.

drugdiscovery

Ames mutagenicity and Lipophilicity prediction based on molecular descriptors.

drugdiscovery-covid19

Created Multiobjective de novo drug design with recurrent neural networks to generate randomized SMILES (molecules) •Integrated Pathway Enrichment Analyses, Auto-Dock, and ADMET filters to test ligand binding affinity

drugembedding

Hierarchical Embedding for Drugs

drugex

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

druggcn

Predict drug response with graph convolutional network.

druggennn

CharRNN for SMILEs generation.

drugmoleculartoxicityprediction

drugmonizome-ml

Drugmonizome-ML – predict drugs for COVID-19 with drugmonizome and machine learning

drugresponse

Analysis of drug response based on cell staining

drugscreenexplorer

DrugScreenExplorer is an R package designed for streamlined processing, quality control and visualising of high-throughput drug sensitivity screen data.

drugsim-pathway

Drug similarity evaluation based on pathway fingerprints

drugtax

Categorize small ligands according to chemical properties. Derive simple and explainable features. Only requires SMILEs as inputs.