Molecular Processing Made Easy.
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Updated
Jun 10, 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.
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
Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)
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 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 application to perform PAINS analysis for moleclues libraries
The introduction and molecules with ORCA software.
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.
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.
This project aims to develop a chemical probe of CHIKV-nsP3-macrodomain starting from a fragment screen
Short information about this GitHub profile
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 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.
This repository forms the electronic laboratory notebook (ELN)for Klementine Burrell-Sander's PhD's
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.
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.
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