santuchal/hERG

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santuchal/hERG

santuchal

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A robust predictor for hERG channel blockade based on deep learning meta-feature ensembles

molecular_fingerprint

Molecular Fingerprint

Jupyter Notebook

ADMET_calculations

ADMET calculations from different research paper and a goal to make it memory efficent with ML implementations.

ADMET

ADMET: An Essential Component in Drug Discovery and Development

python_pymol_automated_mutation

This repo automate the process of mutations into protein structures using python pymol script

DevOPS_urban-memory_recall

DevOps is a philosophy and set of practices that brings teams together to deliver better software, faster. In this repo we are going to discuss and implemetn methodology of the modern DevOPS tools and techniques.

Streamlit_Molecular_Similarity

Understanding Molecular Similarity

ADME_Tox

This post is a step-by-step implementation of our approach and is meant for sharing, studying, and critiquing by fellow researchers who are new and interested in the ADME Tox screening topic.

Physicochemical_Properties_Small_Molecule

Physicochemical Property data extraction from small molecule

Physicochemical_and_Medicinal_Chemistry_data_analysis

Implementation of calculating the Physicochemical properties and Medicinal Chemistry from small molecule or from peptide

molecule_descriptors_and_fingerprint

SMILE to Descriptors and Fingerprint Generators

AI_Chemist_Challenge

AI_Chemist_Challenge_Absorption_Lipophilicity

Jupyter Notebook

santuchal.github.io

Molecular_Similarity

Molecular Similarity using different fingerprint