Evaluating the structure-based virtual screening performance of SARS-CoV-2 main protease: A benchmarking approach and a multistage screening example against the wild-type and Omicron variants

• Noha Galal,

  Roles Conceptualization, Data curation, Methodology, Visualization, Writing – original draft

  Affiliations Drug Design and Discovery Laboratory, Zewail City of Science and Technology, October Gardens, 6th of October City, Giza, Egypt, Biomedical Sciences Program, UST, Zewail City of Science and Technology, October Gardens, 6th of October City, Giza, Egypt

  ⨯
• Botros Y. Beshay,

  Roles Methodology, Writing – original draft

  Affiliation Pharmaceutical Chemistry Department (Pharmaceutical Sciences Division), College of Pharmacy, Arab Academy for Science, Technology and Maritime Transport, Alexandria, Egypt

  ⨯
• Omar Soliman,

  Roles Methodology, Writing – original draft

  Affiliation Genomics Program, Children’s Cancer Hospital Egypt, Cairo, Egypt

  ⨯
• Muhammad I. Ismail,

  Roles Methodology, Writing – original draft

  Affiliation Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The British University in Egypt, El-Sherouk City, Egypt

  ⨯
• Mohamed Abdelfadil,

  Roles Methodology, Writing – original draft

  Affiliation Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh, Egypt

  ⨯
• Mohamed El-Hadidi,

  Roles Conceptualization, Writing – review & editing

  Affiliations Institute of Cancer and Genomic Sciences (ICGS), School of Medical Sciences, College of Medicine and Health, University of Birmingham Dubai, Dubai, United Arab Emirates, Center for Informatics Science (CIS), School of Information Technology and Computer Science (ITCS), Nile University, Giza, Egypt

  ⨯
• Reem K. Arafa ,

  Contributed equally to this work with: Reem K. Arafa, Tamer M. Ibrahim

  Roles Conceptualization, Formal analysis, Supervision, Writing – review & editing

  * E-mail: rkhidr@zewailcity.edu.eg (RKA); tamer_mohamad@pharm.kfs.edu.eg (TMI)

  Affiliations Drug Design and Discovery Laboratory, Zewail City of Science and Technology, October Gardens, 6th of October City, Giza, Egypt, Biomedical Sciences Program, UST, Zewail City of Science and Technology, October Gardens, 6th of October City, Giza, Egypt

  ⨯
• Tamer M. Ibrahim

  Contributed equally to this work with: Reem K. Arafa, Tamer M. Ibrahim

  Roles Conceptualization, Formal analysis, Methodology, Supervision, Writing – review & editing

  * E-mail: rkhidr@zewailcity.edu.eg (RKA); tamer_mohamad@pharm.kfs.edu.eg (TMI)

  Affiliations Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh, Egypt, Center for Informatics Science (CIS), School of Information Technology and Computer Science (ITCS), Nile University, Giza, Egypt

  https://orcid.org/0000-0003-1016-8950

  ⨯