Premium
Improving the flexible molecular fitting technique using distance matrices
Author(s) -
Lejeune J.,
Michel A.,
Vercauteren D. P.
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070606
Subject(s) - superposition principle , representation (politics) , character (mathematics) , feature (linguistics) , computer science , matrix (chemical analysis) , distance matrices in phylogeny , algorithm , distance matrix , mode (computer interface) , biological system , theoretical computer science , chemistry , mathematics , physics , combinatorics , geometry , quantum mechanics , linguistics , philosophy , chromatography , politics , political science , law , biology , operating system
A new program for the molecular superposition of flexible molecules, IFMFIT (Improved or Interactive Flexible Molecular Fit), is presented. The essential new feature involves a complete revision of the representation of molecular structures making use of the briefly discussed Distance Matrix algorithm. A comparison is given between the input mode required by the original FMFIT program and that of our version as exemplified by the superposition of (R)‐chrysanthemic acid and (S)‐3‐methyl‐2‐(parachlorophenyl)‐butyric acid. This example demonstrates the superiority and the user‐interactive character made possible by our IFMFIT version.