Molecular discovery in silico and in cranio

David Beratan
Duke University

This seminar will review some of the grand challenges, opportunities, and recent developments associated molecular property optimization. I will describe examples of problems that are suited for molecular optimization, assisted by the purposeful exploration of molecular space, and other challenges where a more substantive conceptual foothold is first needed. The discussion will include: the utility of simple few-parameter coarse-grained Hamiltonian models, inverse design via the linear combination of atomic potentials method [1], diversity-oriented molecular library design [2], and property-biased molecular library design [3], strategies developed collaboratively with Professor Weitao Yang’s group at Duke University. I will also describe a grand challenge in chromophore design where conceptual advances may be needed prior to molecular-space exploration [4].

1. M. Wang, X. Hu, D.N. Beratan, and W. Yang, “Designing molecules by optimizing potentials,” J. Am. Chem. Soc., 128, 3228-3232 (2006).
2. A. Virshup, J. Contreras-Garcia, P. Wipf, W. Yang, and D.N. Beratan, “Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds,” J. Am. Chem. Soc. 135, 7296-7303 (2013).
3. C. Rupakheti, A.M. Virshup, W. Yang, D.N. Beratan, “A strategy to discover diverse optimal molecules in the small molecule universe," J. Chem. Inf. Model., 55, 529-537 (2015
4. L. Zheng, A.R. Dave, N.F. Polizzi, A. Migliore, D.N. Beratan, “Where is the electronic oscillator strength? Mapping oscillator strength across molecular absorption spectra,” J. Phys. Chem. C 120, 1933-1943 (2016).

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