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Emergent strategies for inverse molecular design

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Abstract

Molecular design is essential and ubiquitous in chemistry, physics, biology, and material science. The immense space of available candidate molecules requires novel optimization strategies and algorithms for exploring the space and achieving efficient and effective molecular design. This paper summarizes the current progress toward developing practical theoretical optimization schemes for molecular design. In particular, we emphasize emergent strategies for inverse molecular design. Several representative design examples, based on recently developed strategies, are described to demonstrate the principles of inverse molecular design.

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Authors and Affiliations

  1. Department of Chemistry, Duke University, Durham, North Carolina, 27708-0354, USA

    XiangQian Hu, David N. Beratan & WeiTao Yang

Authors
  1. XiangQian Hu
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  2. David N. Beratan
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  3. WeiTao Yang
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Corresponding authors

Correspondence to David N. Beratan or WeiTao Yang.

Additional information

Supported by the University of Pittsburgh Center for Chemical Methodologies & Library Development (2P50GM067082) and the National Science Foundation (CHE-06-16849)

WY is most grateful to Professor Guangxian Xu for introducing him to Professor Robert G. Parr, under whose supervision WY carried out his Ph. D. studies in density functional theory. Professor Xu’s scholarship has always been an inspiration for WY. He and his co-authors wish Professor Xu a happy 90th birthday and many more happy birthdays to come.

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Hu, X., Beratan, D.N. & Yang, W. Emergent strategies for inverse molecular design. Sci. China Ser. B-Chem. 52, 1769–1776 (2009). https://doi.org/10.1007/s11426-009-0260-3

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  • DOI: https://doi.org/10.1007/s11426-009-0260-3

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