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UAMC - University of Antwerp Medicinal Chemistry's Projects

2040fbdbic icon 2040fbdbic

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)

bat.py icon bat.py

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.

dgmd icon dgmd

Density-guided MD (Gromacs) script by Minh

fepprep icon fepprep

Python-based alignment tool for FEP preparation

leadd icon leadd

Lamarckian Evolutionary Algorithm for de novo Drug Design

molpert icon molpert

Library for graph-based perturbation of RDKit molecules

qed icon qed

The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit

shape-it icon shape-it

Updated version of Silicos-it's shape-based alignment tool

spectrophore icon spectrophore

Spectrophore technology as published in J. Cheminformatics (2018) 10, 9

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