AfiKhan

A_python_2D_QSAR_model

Based on Support Vector Machines (SVM), Morgan's circular Fingerprints to predict PIC50 values

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.

chemobinder

chemoinformatics

Chemoinformatics-1

Chemoinformatics projects

ChemX

Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures of target compound with those found in other synthetic molecules.

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

spotcheck_multiclass_clf_using_cross_val_score_with_multiple_metric

Multiclass Classification for MNIST Data

AfiKhan/deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

AfiKhan/AMLP

Approaching (Almost) Any Machine Learning Problem

AfiKhan/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..

AfiKhan/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.

AfiKhan/Chemoinformatics-1

Chemoinformatics projects

AfiKhan/CheTo

CheTo - Chemical Topic Modeling

AfiKhan/code

Compilation of R and Python programming codes on the Data Professor YouTube channel.

AfiKhan/DeepPurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

AfiKhan/Descriptor-Selection-for-Predicting-Interfacial-Thermal-Resistance-by-Machine-Learning-Methods

AfiKhan/espsim

Scoring of shape and ESP similarity with RDKit

AfiKhan/kallisto

Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches.

AfiKhan/Lib-INVENT

AfiKhan/machine-learning

AfiKhan/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

AfiKhan/Machine-Learning-Deep-Learning-Resources

Completely free access list of resources to learn machine learning and deep learning👨🏻‍💻🚀

AfiKhan/ml-cookbook

Machine learning notebooks and code used for demonstration purposes

AfiKhan/molecular-descriptors

see README.md

AfiKhan/Molecular-Mechanics-and-3D-descriptors

AfiKhan/mordred

a molecular descriptor calculator

AfiKhan/oddt

Open Drug Discovery Toolkit

AfiKhan/publication_fingerprint

Contains code for "“Comparative analysis of molecular fingerprint generation methods in drug synergy and sensitivity prediction"

AfiKhan/py

Repository to store sample python programs for python learning

AfiKhan/QSAR-Co-X

AfiKhan/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.

AfiKhan/SupportVectorMachine_GridSearch

Support Vector Classification; Support Vector Regression; Grid search operation

AfiKhan/The-Data-Science-Workshop

A New, Interactive Approach to Learning Data Science

AfiKhan/touchpoint-prediction

Completed Project - Predicting customer touchpoint using XGBoost tuned with GridSearchCV

AfiKhan/Tutorial_ML

Machine Learning Tutorial

AfiKhan/tutorials

Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.

AfiKhan/zaira-chem

Automated QSAR based on multiple small molecule descriptors