Structure-based design and in silico virtual screening of combinatorial libraries: A combined chemical-computational project

Jerome Baudry, Paul Hergenrother

Research output: Contribution to journalArticlepeer-review

Abstract

An overview is given of a combined chemical-computational project that has introduced students to the computational tools and approaches used in the design of combinatorial libraries in drug-discovery research. The students successfully manipulated several software programs and critically analyzed the results of the computations. They identified the most promising R groups in their design and proposed focused combinatorial libraries optimized for binding.

Original languageEnglish (US)
Pages (from-to)890-894
Number of pages5
JournalJournal of Chemical Education
Volume82
Issue number6
StatePublished - Jun 1 2005

ASJC Scopus subject areas

  • Chemistry(all)
  • Education

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