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Cover Image, Volume 34, Issue 14
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23313
Subject(s) - cover (algebra) , footprint , computer science , volume (thermodynamics) , information retrieval , encode , image (mathematics) , citation , virtual screening , drug discovery , key (lock) , library science , world wide web , artificial intelligence , chemistry , bioinformatics , geography , archaeology , biology , physics , engineering , biochemistry , computer security , quantum mechanics , gene , mechanical engineering
Molecular footprints, which encode interaction energy patterns (maps) between a ligand and its target, can be useful for rational drug design as reported by Trent Balius, William Allen, Sudipto Mukherjee, and Robert Rizzo on page 1226 . Strong overlap between footprints indicates similar interaction signatures and can be used to prioritize compounds from virtual screening or guide de novo design. The cover shows a small molecule constructed to mimic the footprint pattern made by four key sidechains on the native substrate, which binds the viral fusion protein HIVgp41.