This project aims to develop a chemical probe of CHIKV-nsP3-macrodomain starting from a fragment screen
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Updated
Oct 10, 2024
This project aims to develop a chemical probe of CHIKV-nsP3-macrodomain starting from a fragment screen
This project aims to develop a chemical probe of SARS-CoV2-NSP14 starting from a fragment screen
An SGC Open Chemistry Networks Project (number 21) dedicated to finding hits vs CHIKV nsp2 helicase based on a HTS of a Asinex library.
Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.
An application to perform PAINS analysis for moleclues libraries
Script enables researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.
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.
Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.
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.
Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
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 Open Chemistry Networks Project (number 20) dedicated to finding hits vs CHIKV nsp2 helicase based on a Virtual Screen of Enamine REAL compounds.
An Open Chemistry Network dedicated to finding hits vs CHIKV based on a hit containing an naphthoquinone.
Molecular Processing Made Easy.
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 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.
The introduction and molecules with ORCA software.
Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany
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.
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