| AVS 60th International Symposium and Exhibition | |
| Accelerating Materials Discovery for Global Competitiveness Focus Topic | Thursday Sessions |
| Session MG-ThA |
| Session: | Theory, Computation and Data-Enabled Scientific Discovery |
| Presenter: | M.D. Halls, Schrödinger Inc. |
| Authors: | M.D. Halls, Schrödinger Inc. D.J. Giesen, Schrödinger Inc. H.S. Kwak, Schrödinger Inc. A. Goldberg, Schrödinger Inc. T.F. Hughes, Schrödinger Inc. Y. Cao, Schrödinger Inc. |
| Correspondent: | Click to Email |
For the past 20 years the standard approach to drug discovery has been the automated computational screening of chemical structure libraries to identify lead systems for further investigation and experimental development. Recent advances in the power of computational resources and the improvements in the efficiency and stability of first-principles simulation packages has made it possible to apply this paradigm to challenges in material science. It is now possible for multi-step property calculations using accurate quantum-based methods to be executed automatically for diverse chemical libraries, with the results collected in a growing data record. This record can then be sorted and mined to identify exemplary candidates and establish critical structure-property limits within a chemical design space. To date very few studies have been reported in which quantum chemical calculations are carried out in a high-throughput fashion to compute properties and screen for optimal materials solutions, however with time virtual screening will become central to advanced materials chemistry research.
In this presentation, the use of high-throughput quantum chemistry to analyze and screen a chemical structure library is demonstrated for key materials applications including organic light-emitting diode (OLED) and organic photovoltaic (OPV) materials, and precursors for optimal thin film deposition in semiconductor device fabrication.