Bo Xiao, Jindu Li, Ahmed M Fallatah, Mohamed M Ibrahim, Amal M Alkhudaydi
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引用次数: 0
Abstract
Machine learning-driven high-throughput screening strategy was used for designing efficient nitrogen-containing small-molecule acceptors (SMAs) for organic solar cells. First, a database containing 1027 experimentally determined SMAs was encoded using RDKit molecular descriptors with the application of variance filter, correlation filter, and consensus feature selection. Then, 11 different regression algorithms were assessed in terms of PCE prediction; the best results were obtained by CatBoost algorithm. Afterward, a graph-based nitrogen substitution approach was implemented to design about 200 K chemically valid mono-, di-, and tri-nitrogen-containing SMA candidates. Further virtual screening allowed us to identify several promising candidates possessing predicted PCE value up to 16.42%. The structural analysis of chemical space revealed that all candidates are diverse and suitable for further investigation.
期刊介绍：
Molecular Informatics is a peer-reviewed, international forum for publication of high-quality, interdisciplinary research on all molecular aspects of bio/cheminformatics and computer-assisted molecular design. Molecular Informatics succeeded QSAR & Combinatorial Science in 2010.
Molecular Informatics presents methodological innovations that will lead to a deeper understanding of ligand-receptor interactions, macromolecular complexes, molecular networks, design concepts and processes that demonstrate how ideas and design concepts lead to molecules with a desired structure or function, preferably including experimental validation.
The journal''s scope includes but is not limited to the fields of drug discovery and chemical biology, protein and nucleic acid engineering and design, the design of nanomolecular structures, strategies for modeling of macromolecular assemblies, molecular networks and systems, pharmaco- and chemogenomics, computer-assisted screening strategies, as well as novel technologies for the de novo design of biologically active molecules. As a unique feature Molecular Informatics publishes so-called "Methods Corner" review-type articles which feature important technological concepts and advances within the scope of the journal.
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