Name: UAMC - University of Antwerp Medicinal Chemistry
Type: User
Company: University of Antwerpen
Bio: This is the GitHub page of the UAMC modeling group of the University of Antwerp. Our group is active in drug discovery at academic level.
Location: Belgium
Blog: https://www.uantwerpen.be/en/rg/medch/
UAMC - University of Antwerp Medicinal Chemistry's Projects
This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER20 and OpenMM 7 simulation packages.
Density-guided MD (Gromacs) script by Minh
Python-based alignment tool for FEP preparation
Python tutorial for estimating and clustering free energy landscapes with InfleCS.
Lamarckian Evolutionary Algorithm for de novo Drug Design
Spell checker for molecular graphs
Library for graph-based perturbation of RDKit molecules
The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
Updated version of Silicos-it's shape-based alignment tool
Spectrophore technology as published in J. Cheminformatics (2018) 10, 9
Spectrophore technology with part of it in C++/Boost