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Applicability Domain

bioalerts

Derivation of structural alerts from bioactivity data sets

blog

blog-1

Blog of cast42

bondpack

A collection of PyMOL plugins to visualize atomic bonds.

camda-dili

Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure

chembl_multitask

blogpost notebooks

chembl_multitask_model

Target prediction multitask neural network

chembl_structure_pipeline

ChEMBL database structure pipelines

chemical-grouping-workflow

chemo_info

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemprop-intro

An introduction to machine learning for chemical property prediction

clustercv

Cluster-cross-validation for ligand-based models

cmpymol

CMPyMOL is an add-on software to molecular visualization program PyMOL. It combines the protein 3D visualization capabilities of PyMOL and the protein's 2D contact map with an interactive interface for scientific analysis. This software is freely distributed under the MIT license for Windows, Linux and Mac OS X platforms.

course

drugdesign.org source of truth

curso_analise_dados_publicos_online

Códigos usados no Curso de Análise de Dados Públicos usando Programação (python), oferecido online por meio do canal do Youtube do LabHackerCD (Assistam -> https://www.youtube.com/playlist?list=PLqiFjCF_dtcymXtdjwAP4s7tRoW4CYwnH)

data_curation_workflow

data_qsarlit

dmol-book

Deep learning for molecules and materials book

dng_dl_speknn

drug-test-design

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

esp_dnn

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

exmol

Explainer for black box models that predict molecule properties

explainable_qsar

A Binder-compatible repo for explainable QSAR

lassohighlight

metstab-shap

Analyse metabolic stability predictions using SHapley Additive exPlanations.

minicurso_ueg

model_interpretation

modeling_imabalanced_datasets