ChemSpaX : exploration of chemical space by automated functionalization of molecular scaffold.
| Autor: | Kalikadien AV; Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology Van der Maasweg 9 2629 HZ Delft The Netherlands E.A.Pidko@tudelft.nl V.Sinha@tudelft.nl., Pidko EA; Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology Van der Maasweg 9 2629 HZ Delft The Netherlands E.A.Pidko@tudelft.nl V.Sinha@tudelft.nl., Sinha V; Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology Van der Maasweg 9 2629 HZ Delft The Netherlands E.A.Pidko@tudelft.nl V.Sinha@tudelft.nl. |
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| Jazyk: | angličtina |
| Zdroj: | Digital discovery [Digit Discov] 2022 Jan 06; Vol. 1 (1), pp. 8-25. Date of Electronic Publication: 2022 Jan 06 (Print Publication: 2022). |
| DOI: | 10.1039/d1dd00017a |
| Abstrakt: | Exploration of the local chemical space of molecular scaffolds by post-functionalization (PF) is a promising route to discover novel molecules with desired structure and function. PF with rationally chosen substituents based on known electronic and steric properties is a commonly used experimental and computational strategy in screening, design and optimization of catalytic scaffolds. Automated generation of reasonably accurate geometric representations of post-functionalized molecular scaffolds is highly desirable for data-driven applications. However, automated PF of transition metal (TM) complexes remains challenging. In this work a Python-based workflow, ChemSpaX , that is aimed at automating the PF of a given molecular scaffold with special emphasis on TM complexes, is introduced. In three representative applications of ChemSpaX by comparing with DFT and DFT-B calculations, we show that the generated structures have a reasonable quality for use in computational screening applications. Furthermore, we show that ChemSpaX generated geometries can be used in machine learning applications to accurately predict DFT computed HOMO-LUMO gaps for transition metal complexes. ChemSpaX is open-source and aims to bolster and democratize the efforts of the scientific community towards data-driven chemical discovery. Competing Interests: There are no conflicts of interest to declare. (This journal is © The Royal Society of Chemistry.) |
| Databáze: | MEDLINE |
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