2014
Interaction Design for Fragment-Based Molecule Parameterisation
Publication
Publication
Computational chemists frequently use molecular simulations in
computer-aided drug design. As input, these simulations require
molecules that have been parameterised with atom charges. Typically,
these charges are obtained from complex quantum-mechanical calculations,
which are only feasible for small molecules. We propose a new approach
for molecule parameterisation, which uses matching fragments
from a repository of molecules that have already been parameterised.
This approach has been implemented in a system called OFraMP, for
which two dierent interaction designs have been compared in a user
study. We found that a reactive interaction design without automation
yields better results than one that proactively makes suggestions
to the user. This version is also preferred by the experiment participants.
With a few improvements to the fragment matching algorithm,
OFraMP should become a system that produces high-quality results
in a shorter time than the current quantum-mechanical calculation
systems.
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M. El-Kebir (Mohammed) , T. van der Storm (Tijs) | |
Organisation | Evolutionary Intelligence |
van der Woning, J. (2014, January). Interaction Design for Fragment-Based Molecule Parameterisation. |