ci960160n_si_001.txt (15.61 kB)

MASPA Program Predicting Mass Spectra of Combinatorial Libraries

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posted on 27.05.1997, 00:00 by Christoph Steinbeck, Kurt Berlin, Clemens Richert
MASP, a program predicting fragmentation-free mass spectra of libraries prepared by combinatorial synthesis, is presented. MASP combines user-defined building blocks with a nonvariable core molecule and calculates isotopically resolved mass spectra. Peak overlap and the abundance of major and minor isotope peaks can be examined interactively and read from a color display of the spectrum. Further, MASP exhaustively screens a Meta-Library Space to identify libraries with minimum peak overlap and maximum diversity. Diversity can be defined by the user, e.g., as size, hydrophobicity, or hydrogen bonding capability. The usefulness of such a screen for the design of libraries is demonstrated for meso-substituted tetraphenylporphyrins and peptides with a meta-library space of up to 3080 libraries and 625 compounds per library. The program operates on a PC platform under MS Windows 95. It may be useful for drug discovery and optimization studies that employ methods of combinatorial synthesis and mass spectrometry-guided in vitro selection.