MATEO: InterMolecular Amidoalkylation Theoretical Enantioselectivity Optimization Web Server

Paula Carracedo-Reboredo,^1,2 Eider Aranzamendi,¹ Shan He,^1,2 Sonia Arrasate,¹ Cristian R. Munteanu,³ Carlos Fernandez-Lozano,³ Nuria Sotomayor,^1* Esther Lete^1* and Humberto González-Díaz,^1,2,4*

^* Correspondence: [email protected], [email protected], [email protected]

¹ Department of Organic and Inorganic Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), P.O. Box 644, 48080, Bilbao, Spain.

² IKERDATA S.L., ZITEK, University of the Basque Country UPVEHU, Rectorate Building, 48940 Leioa, Spain.

³ Department of Computer Science and Information Technologies, Faculty of Computer Science, CITIC-Research Center of Information and Communication Technologies, University of A Coruña, Campus Elviña s/n, 15071, A Coruña, Spain

⁴ IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Spain.

Chiral Phosphoric Acid (CPA) catalysts are widely recognized and versatile tools in catalysis and organic synthesis useful for the synthesis of chiral products. MATEO: InterMolecular Amidoalkylation Theoretical Enantioselectivity Optimization is an online Cheminformatics tool intended to help in the design of new CPAs, available online at: https://cptmltool.rnasa-imedir.com/CPTMLTools-Web/mateo.

SA, CRM, CFL, NS, EL, and HGD conceived the presented idea. PCR and CRM implemented the idea computationally, performed the computations and analysis. EA performed the organic synthesis experiments. SH carried out the data analysis and software validation. SA, CRM, CFL, NS, EL, and HGD supervised the findings of this work. All authors discussed the results and wrote the manuscript with input of all authors. All authors read and approved the final manuscript.

Ministerio de Ciencia e Innovación (PID2019-104148GB-I00), Basque Goverment / Eusko Jaurlaritza (IT1558-22). CITIC is funded by the Xunta de Galicia through the collaboration agreement between the Department of Culture, Education, Vocational Training and Universities and the Galician universities to strengthen the research centers of the Galician University System (CIGUS).

The manuscript is under consideration. As soon as the manuscript is accepted, we'll include citation information in this repository.