Optimizing virtual fragment screening for GPCRs: Identification of novel ligands for the histamine H3 receptor using ligand- and structure-based molecular fingerprints

F. Sirci, E.P. Istyastono, H.F. Vischer, S. Nijmeijer, M. Kuijer, A.J. Kooistra, M. Wijtmans, R. Mannhold, R. Leurs, I.J.P. de Esch, C. de Graaf

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Virtual fragment screening (VFS) is a promising new method that uses computer models to identify small, fragment-like biologically active molecules as useful starting points for fragment-based drug discovery (FBDD). Training sets of true active and inactive fragment-like molecules to construct and validate target customized VFS methods are however lacking. We have for the first time explored the possibilities and challenges of VFS using molecular fingerprints derived from a unique set of fragment affinity data for the histamine H
Original languageEnglish
Pages (from-to)3308-3324
JournalJournal of Chemical Information and Modeling
Volume52
DOIs
Publication statusPublished - 2012

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