Short information about this GitHub profile
-
Updated
Jun 25, 2023
Short information about this GitHub profile
An SGC Open Chemistry Networks Project (number 20) dedicated to finding hits vs CHIKV nsp2 helicase based on a Virtual Screen of Enamine REAL compounds.
The introduction and molecules with ORCA software.
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the LifeChemicals library. Use the link below to learn about our other READDI-AViDD projects.
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the ChEMBL database. Please use the link below to view all projects in the READDI-AViDD pipeline.
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on identifying a DENV reference compound. If you would like to learn about other repositories in the READDI-AViDD pipeline, please use the link below.
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on the results from a virtual screening campaign of the Enamine REAL space to identify hits. Use the link below to learn about other READDI-AViDD projects.
Track hit to lead campaigns of all approved drugs
The goal of this project is to generate a linear regression model that accepts ChEMBL inhibitor data for a target of interest as input and produces inhibitor bioactivity predictions with respect to the specified target as output.
This repository forms the electronic laboratory notebook (ELN)for Klementine Burrell-Sander's PhD's
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the Enamine covalent library. Use the link below to learn about other READDI-AViDD projects.
An SGC Open Chemistry Networks Project (number 19) dedicated to finding hits vs CHIKV nsp2 helicase based on a HTS of a Enamine Covalent library.
Theorical yield calculator to acethysalici acid's synthesis
Cheminformatic analysis of 8-AQ fluorescent probes
An SGC Open Chemistry Networks Project (number 21) dedicated to finding hits vs CHIKV nsp2 helicase based on a HTS of a Asinex library.
An Open Chemistry Network dedicated to finding hits vs CHIKV based on a hit containing an naphthoquinone.
Open-sourced, this workflow stands out as one of the premier methods for generating protein-ligand interaction images. With direct accessibility through your browser, it prioritizes enhanced user-friendliness and accessibility.
Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)
Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany
Add a description, image, and links to the medicinal-chemistry topic page so that developers can more easily learn about it.
To associate your repository with the medicinal-chemistry topic, visit your repo's landing page and select "manage topics."