Pinned Repositories
ad
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
joseteofilo's Repositories
joseteofilo/ad
Applicability Domain
joseteofilo/blog
joseteofilo/blog-1
Blog of cast42
joseteofilo/CAMDA-DILI
Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure
joseteofilo/chembl_multitask_model
Target prediction multitask neural network
joseteofilo/ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
joseteofilo/Chemical-grouping-workflow
joseteofilo/chemprop
Message Passing Neural Networks for Molecule Property Prediction
joseteofilo/course
drugdesign.org source of truth
joseteofilo/data_qsarlit
joseteofilo/dmol-book
Deep learning for molecules and materials book
joseteofilo/dng_dl_speknn
joseteofilo/ESP_DNN
A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
joseteofilo/exmol
Explainer for black box models that predict molecule properties
joseteofilo/explainable_qsar
A Binder-compatible repo for explainable QSAR
joseteofilo/lassohighlight
joseteofilo/metstab-shap
Analyse metabolic stability predictions using SHapley Additive exPlanations.
joseteofilo/minicurso_ueg
joseteofilo/model_interpretation
joseteofilo/modeling_imabalanced_datasets
joseteofilo/multitask-toxicity
Repository for Multitask Toxicity with Contrastive Explanation
joseteofilo/OpenChatPaper
Yet another paper reading assistant based on OpenAI ChatGPT API. An open-source version that attempts to reimplement ChatPDF. A different dialogue version of another ChatPaper project.
joseteofilo/python_knime_nodes
temporary, for testing and development
joseteofilo/rdkitugm2023_hackathon
code for RDKitUGM Hackathon
joseteofilo/RSC_OpenScience_Standardization_202104
Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
joseteofilo/shap-clustering
How to use SHAP values for better cluster analysis
joseteofilo/substrate-scope-plot
joseteofilo/teste_qsarlit
joseteofilo/what_do_mol_prop_look_like
What do molecular properties look like?
joseteofilo/x-fp