Quantum similarity of isosteres coordinate versus momentum space and influence of alignment
نویسندگان
چکیده
منابع مشابه
Quantum similarity of isosteres: coordinate versus momentum space and influence of alignment
Molecular quantum similarity was studied for a set of peptide isosteres analyzed before by Boon et al. (Chemical Physics Letters, 1998, 295 122). Overlap and Coulomb similarity measures in coordinate space were calculated using the TGSA (Topo-Geometrical Superposition Algorithm) algorithm for the alignment of molecules instead of the one used in the previous work, and a comparison between the s...
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ژورنال
عنوان ژورنال: Journal of Molecular Structure: THEOCHEM
سال: 2010
ISSN: 0166-1280
DOI: 10.1016/j.theochem.2009.12.028