Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates
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Updated
Jun 25, 2024 - Python
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.
⚡ A repository containing research outputs from my computational chemistry Honours project.
Implementation of Lilly Medchem Rules - J. Med. Chem. 2012, 55, 9763-9772
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
HWs - "Computational Drug Design" - Sharif University of Technology (SUT) - Prof. Ali Mohammadian - Fall 2022 (1401-1).
The Open Drug Design Pipeline project leverages advanced AI models to re-think an AI first approach to drug discovery
This my personal website
A curated list of FREE courses available online from top universities of the world on Computational Biology and Bioinformatics.
Group of scripts to automate pipelines during my PhD in Computational Biophysics
This repository contains the files created and used for the Opportunities for Undergraduate Research Program, 2018.
Masked Language Models are Fragment Based Drug Designers
Implementation of generative models for the design of small molecules
De Novo Drug Design
Physiological modeling into the metaverse of Mycobacterium tuberculosis beta CA inhibition mechanism
This platform is a project to facilitate the scientific development of drugs and chemicals, predicting the best ways to create a new molecule and its interaction with the human body through the use of artificial intelligence
TOFF (Topologies from OpenFF) is a python package to get topologies from the OpenFF initiative
An explainable inductive learning model on gene regulatory and toxicogenomic knowledge graph (under development...)
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