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drug-test-design

Notebooks used in my Master's thesis "Assessment of generative algorithms for engineering of new molecules to treat skin diseases"

drugai

Generation and Classification of Drug Like molecule usings Neural Networks

drugai_drug-likeness

Drug-Likeness

drugbank

User-friendly extensions of the DrugBank database

drugex

An exploration strategy improves the diversity of de novo drug design using deep reinforcement learning

druggcn

Predict drug response with graph convolutional network.

drugresponse

Analysis of drug response based on cell staining

drugz

DRUGZ software

dsub

Open-source command-line tool to run batch computing tasks and workflows on backend services such as Google Cloud.

dti2vec

Identifying Drug-Target interaction using network embedding and esemble learning

dtinet

A Network Integration Approach for Drug-Target Interaction Prediction

dualrnaseq

Analysis of Dual RNA-seq data - an experimental method for interrogating host-pathogen interactions through simultaneous RNA-seq.

eccpy

ECCpy is a program for EC50 calculation in python.

elabftw

:notebook: Lab manager, experiment notebook, database for research labs

elimu

emogi

An explainable multi-omics graph integration method based on graph convolutional networks to predict cancer genes.

emolfrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

encode-data-usage-examples

ensemdt-ensemkrr

This repo holds the code and data for my 2017 paper that was published in the METHODS journal (EL-SEVIER)

equibind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

equidock_public

EquiDock: geometric deep learning for fast rigid 3D protein-protein docking

esp_dnn

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

examples

Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020

exmol

Explainer for black box models that predict molecule properties

experiments-binding-affinity

fakhraei_tcbb2014

Data and code of the experiments for "Network-Based Drug-Target Interaction Prediction with Probabilistic Soft Logic"

fasmifra

Molecular Generation by Fast Assembly of SMILES Fragments

fast

Fusion models for Atomic and molecular STructures (FAST)

fastbook

Draft of the fastai book

fastp

An ultra-fast all-in-one FASTQ preprocessor (QC/adapters/trimming/filtering/splitting/merging...)