Molecular Processing Made Easy.
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Updated
Feb 5, 2024 - Python
Molecular Processing Made Easy.
Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.
Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)
Nanome Lib - Python API for Nanome Plugins
Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany
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.
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.
This repository forms the electronic laboratory notebook (ELN)for Klementine Burrell-Sander's PhD's
Theorical yield calculator to acethysalici acid's synthesis
Short information about this GitHub profile
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the LifeChemicals library
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.
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on identifying a DENV reference compound
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the ChEMBL database
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on using virtual screening of a library to generate hits
Track hit to lead campaigns of all approved drugs
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.
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the Enamine covalent library
Cheminformatic analysis of 8-AQ fluorescent probes
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