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Of problems and opportunities-How to treat and how to not treat crystallographic fragment screening data.
Weiss, Manfred S; Wollenhaupt, Jan; Correy, Galen J; Fraser, James S; Heine, Andreas; Klebe, Gerhard; Krojer, Tobias; Thunissen, Marjolein; Pearce, Nicholas M.
Afiliação
  • Weiss MS; Macromolecular Crystallography, Helmholtz-Zentrum Berlin, Berlin, Germany.
  • Wollenhaupt J; Macromolecular Crystallography, Helmholtz-Zentrum Berlin, Berlin, Germany.
  • Correy GJ; Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, California, USA.
  • Fraser JS; Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, California, USA.
  • Heine A; Institute of Pharmaceutical Chemistry, Philipps University Marburg, Marburg, Germany.
  • Klebe G; Institute of Pharmaceutical Chemistry, Philipps University Marburg, Marburg, Germany.
  • Krojer T; MAX IV Laboratory, Lund University, Lund, Sweden.
  • Thunissen M; MAX IV Laboratory, Lund University, Lund, Sweden.
  • Pearce NM; Department of Chemistry and Pharmaceutical Sciences, VU Amsterdam, Amsterdam, The Netherlands.
Protein Sci ; 31(9): e4391, 2022 09.
Article em En | MEDLINE | ID: mdl-36040268
ABSTRACT
In their recent commentary in Protein Science, Jaskolski et al. analyzed three randomly picked diffraction data sets from fragment-screening group depositions from the PDB and, based on that, they claimed that such data are principally problematic. We demonstrate here that if such data are treated properly, none of the proclaimed criticisms persist.
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Ano de publicação: 2022 Tipo de documento: Article