Improving the flexible molecular fitting technique using distance matrices

Joseph Lejeune, André Michel, D. P. Vercauteren

Research output: Contribution to journalArticlepeer-review


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. Copyright © 1986 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)739-744
Number of pages6
JournalJ. Comput. Chem.
Issue number6
Publication statusPublished - 1986


Dive into the research topics of 'Improving the flexible molecular fitting technique using distance matrices'. Together they form a unique fingerprint.

Cite this