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May 9, 2022 - Jupyter Notebook
drug-design
Here are 116 public repositories matching this topic...
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.
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Mar 23, 2024 - Python
⚡ A repository containing research outputs from my computational chemistry Honours project.
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Sep 13, 2023 - Python
Implementation of Lilly Medchem Rules - J. Med. Chem. 2012, 55, 9763-9772
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Feb 7, 2023 - C++
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
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Mar 19, 2021 - Python
HWs - "Computational Drug Design" - Sharif University of Technology (SUT) - Prof. Ali Mohammadian - Fall 2022 (1401-1).
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Feb 20, 2023 - Jupyter Notebook
This my personal website
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Apr 8, 2020 - HTML
Group of scripts to automate pipelines during my PhD in Computational Biophysics
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Mar 27, 2024 - Python
This repository contains the files created and used for the Opportunities for Undergraduate Research Program, 2018.
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Mar 12, 2019 - Jupyter Notebook
Masked Language Models are Fragment Based Drug Designers
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Jan 28, 2022 - Jupyter Notebook
Implementation of generative models for the design of small molecules
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Jan 6, 2023 - Jupyter Notebook
De Novo Drug Design
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May 7, 2024 - Jupyter Notebook
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
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Jul 27, 2021 - Python
TOFF (Topologies from OpenFF) is a python package to get topologies from the OpenFF initiative
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Apr 4, 2024 - Jupyter Notebook
An explainable inductive learning model on gene regulatory and toxicogenomic knowledge graph (under development...)
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Aug 5, 2020 - Jupyter Notebook
PharmApp are tools for research and development pharmaceuticals
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Aug 31, 2021 - Jupyter Notebook
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Jun 10, 2021 - CSS
Studying biomolecules with persistence homology
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Jun 9, 2023 - Python
Shape-based alignment of molecules using 3D point-based representation
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Mar 6, 2024 - Python
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