AfiKhan's repositories
AMLP
Approaching (Almost) Any Machine Learning Problem
Application-of-Logistic-Regression-SVM-and-KNN-Classifiers-using-GridSearch-for-Model-Tuning
This notebook explains on working with Classification algorithms Logistic Regression, Support Vector Machine and KNN using GridSearch for model tuning on iris dataset..
Blood-Brain-Barrier
Predicting the ability of chemical species to cross the blood−brain barrier (BBB) is an active field of research for development and mechanistic understanding in the pharmaceutical industry. Here, we report the BBB permeability of a large data set of compounds by incorporating molecular solvation energy descriptors computed by the 3D-RISM-KH molecular solvation theory.
Chemoinformatics-1
Chemoinformatics projects
CheTo
CheTo - Chemical Topic Modeling
code
Compilation of R and Python programming codes on the Data Professor YouTube channel.
DeepPurpose
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
espsim
Scoring of shape and ESP similarity with RDKit
kallisto
Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches.
machine-learning-1
Código Python, Jupyter Notebooks, archivos csv con ejemplos para los ejercicios del Blog aprendemachinelearning.com y del libro Aprende Machine Learning en Español
Machine-Learning-Deep-Learning-Resources
Completely free access list of resources to learn machine learning and deep learning👨🏻💻🚀
ml-cookbook
Machine learning notebooks and code used for demonstration purposes
molecular-descriptors
see README.md
mordred
a molecular descriptor calculator
oddt
Open Drug Discovery Toolkit
publication_fingerprint
Contains code for "“Comparative analysis of molecular fingerprint generation methods in drug synergy and sensitivity prediction"
py
Repository to store sample python programs for python learning
relataly-public-python-tutorials
Beginner-friendly collection of Python notebooks for various use cases of machine learning, deep learning, and analytics. For each notebook there is a separate tutorial on the relataly.com blog.
SupportVectorMachine_GridSearch
Support Vector Classification; Support Vector Regression; Grid search operation
The-Data-Science-Workshop
A New, Interactive Approach to Learning Data Science
touchpoint-prediction
Completed Project - Predicting customer touchpoint using XGBoost tuned with GridSearchCV
Tutorial_ML
Machine Learning Tutorial
tutorials
Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
zaira-chem
Automated QSAR based on multiple small molecule descriptors