An explainable inductive learning model on gene regulatory and toxicogenomic knowledge graph (under development...)
-
Updated
Aug 5, 2020 - Jupyter Notebook
An explainable inductive learning model on gene regulatory and toxicogenomic knowledge graph (under development...)
Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates
HIV1-LogRex implements the logistic regression model for HIV-1 protease octapeptide cleavage site prediction and varied algorithms for octapeptide descriptors (amino acid binary profile (AABP), physicochemical properties and bond composition) calculations for various machine/deep learning applications in bioinformatics.
PIAWeb - a graphical web interface for PIA
⚡ A repository containing research outputs from my computational chemistry Honours project.
A Bash script to submit batch jobs to ORCA, OpenBabel, MGLTools, and Autodock Vina. Automatically checks for syntax errors in ORCA input files, and can also identify ORCA runtime crashes. Organizes log files into individual directories, and creates an easy to read results summary text file. Created by Rac Mukkamala
Compilations of hands-on project Biomolecular simulations
This pipeline facilitates setting up ligand docking against a protein using AutoDock-GPU. It streamlines the process of docking a ligand library onto a protein structure, leveraging the enhanced performance of AutoDock-GPU for faster results.
HWs - "Computational Drug Design" - Sharif University of Technology (SUT) - Prof. Ali Mohammadian - Fall 2022 (1401-1).
MolPro is a comprehensive python package for small molecule generation using protein active site or/and similar molecules using 3D information of molecules with in-silico validation of molecules by docking , pharmacophore hypothesis. Also off target prediction based on the binding site similarities.
This repository aims to demystify statistical concepts within the context of drug discovery with ML. It provides clear explanations and practical examples tailored to researchers and professionals in the field. From descriptive statistics to inferential methods, this resource will empower you to make data-driven decisions in drug development.
Guia de programas e ferramentas de bioinformática e química computacional
💊 ML Pipeline for Drug Discovery | 🏆 Microsoft Imagine Cup Americas Finalist
This my personal website
Your one-stop solution for protein-ligand docking. This pipeline simplifies molecular docking, helping researchers study protein-ligand interactions efficiently. It offers clear instructions and customizable options for easy virtual screening. Simplify drug discovery, explore confidently!
Module containing an script to perform a chemical multiverse integrating several molecular representations to generate multipe chemical spaces to provide a depper analysis of structure multiple activity relationships
Mining the features that contribute to oral bioavailability in peptide middle space - sub-project from Postdoctoral position at the University of Queensland (Australia)
Computer-Aided Molecular Design
Add a description, image, and links to the drug-design topic page so that developers can more easily learn about it.
To associate your repository with the drug-design topic, visit your repo's landing page and select "manage topics."