Generation of electron density derived TAE (Transferable Atom Equivalent) descriptors for Materials QSPR (Quantitative Structure Property Relationship) modeling for metal containing systems.
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1
Rensselaer Polytechnic Institute, United States
The Quantum Theory of Atoms in Molecules was used to build a library of Transferable Atom Equivalent (TAE) descriptors for platinum containing systems. These electron density derived descriptors are capable of adequately describing the quantum chemical properties of metal-containing organometallic materials by capturing the electronic properties of metal systems without a large computational overhead. TAE descriptors arose because of the need for a computational method that is accurate, polarizable, conformationally responsive, computationally inexpensive and transferable. The TAE platinum library was developed from a dataset of 64 cisplatin derivatives. With the utilization of hierarchical clustering analysis, 23 unique atom types were identified. With the development of TAE techniques for coordination environments, metal TAE descriptors can now be applied to a range of molecular compositions. As a validation measure, a predictive QSPR (Quantitative Structure Property Relationship) model for lipophilicity (log Po/w) was developed.
Keywords:
cheminformatic,
Cheminformatic analysis,
QSPR (molecular descriptors),
QSPR (Quantitative Structure Properties Relationship),
Atoms in molecule (AIM),
Transferable Atom Equivalent (TAE)
Conference:
National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE) 45th Annual Conference , Orlando, Florida, United States, 17 Sep - 20 Sep, 2018.
Presentation Type:
Oral Presentation
Topic:
Computational Chemistry
Citation:
Ratcliff
TD,
Kaufold
B and
Breneman
C
(2019). Generation of electron density derived TAE (Transferable Atom Equivalent) descriptors for Materials QSPR (Quantitative Structure Property Relationship) modeling for metal containing systems..
Front. Chem.
Conference Abstract:
National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE) 45th Annual Conference .
doi: 10.3389/conf.fchem.2018.01.00044
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Received:
26 Sep 2018;
Published Online:
17 Jan 2019.
*
Correspondence:
Prof. Curt Breneman, Rensselaer Polytechnic Institute, Troy, United States, brenec@rpi.edu