Issue 39, 2021

High-throughput virtual screening for organic electronics: a comparative study of alternative strategies

Abstract

We present a review of the field of high-throughput virtual screening for organic electronics materials focusing on the sequence of methodological choices that determine each virtual screening protocol. These choices are present in all high-throughput virtual screenings and addressing them systematically will lead to optimised workflows and improve their applicability. We consider the range of properties that can be computed and illustrate how their accuracy can be determined depending on the quality and size of the experimental datasets. The approaches to generate candidates for virtual screening are also extremely varied and their relative strengths and weaknesses are discussed. The analysis of high-throughput virtual screening is almost never limited to the identification of top candidates and often new patterns and structure–property relations are the most interesting findings of such searches. The review reveals a very dynamic field constantly adapting to match an evolving landscape of applications, methodologies and datasets.

Graphical abstract: High-throughput virtual screening for organic electronics: a comparative study of alternative strategies

Article information

Article type
Review Article
Submitted
12 Jūl. 2021
Accepted
13 Sept. 2021
First published
16 Sept. 2021
This article is Open Access
Creative Commons BY license

J. Mater. Chem. C, 2021,9, 13557-13583

High-throughput virtual screening for organic electronics: a comparative study of alternative strategies

Ö. H. Omar, M. del Cueto, T. Nematiaram and A. Troisi, J. Mater. Chem. C, 2021, 9, 13557 DOI: 10.1039/D1TC03256A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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