Docker for reproducing solubility model
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Updated
Nov 14, 2019 - HTML
Docker for reproducing solubility model
some scripts using deepchem
This is a research project as part of the course CSE-700 : Independent Study, that I had taken up for Spring 2020 at the University at Buffalo.
---------BBM420 -------- UNDERGRADUATE PROJECT FINAL REPORT
With the rise of deep learning models and the successful result showing in different domains (such as Computer vision and Natural language processing)researchers and laboratories of chem-informatics try to apply these techniques in drug design and discovery. recently,the application of Deep Learning in this area of research has made a good progr…
Molecule water solubility prediction using DeepChem.
This is an introductory deep learning model which uses the Deepchem package. Lots of credit has to be given to the authors(Ramsundar B., Eastman P., Walters P., Pande V.) of the book "Deep Learning for the Life Sciences". This book has been a gold mine in terms of my exploration and journey in DeepLearning in the field of biochemistry.
GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
HIV molecules classification using GNN with attention
XGBoost and GNN training and models for prediction of Hansen solubility parameters
A Graph Neural Network to classify human HIV inhibitor molecules using DeepChem feature extractor
A graph neural network based on torch geometric for aqueous solubility prediction
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