PhotochemCAD™

calculational modules and databases of absorption and emission spectra for diverse compounds

PorphyrinViLiGe™


The PorphyrinViLiGe™ program was developed to simulate combinatorial processes and to enumerate products and isomers in the domain of porphyrins (and other tetrapyrrole macrocycles) via virtual library generation.  The program was conceived, developed and tested by Drs. Masahiko Taniguchi, Hai Du, and Jonathan S. Lindsey from Summer 2010 – Summer 2011.

The program and results have been described:
"Virtual Libraries of Tetrapyrrole Macrocycles. Combinatorics, Isomers, Product Distributions, and Data Mining,"
Taniguchi, M.; Du, H.; Lindsey, J. S. J. Chem. Info. Model. 2011, 51, 2233–2247.

The program has been applied in one example concerning prebiotic chemistry:
"Tandem Combinatorial Model for the Prebiogenesis of Diverse Tetrapyrrole Macrocycles,"
Taniguchi, M.; Soares, A. R. M.; Chandrashaker, V.; Lindsey, J. S. New J. Chem. 2012,  36, 1057–1069.

New terminology was recently introduced to delineate isomers within combinatorial libraries:
"Diversity, Isomer Composition, and Design of Combinatorial Libraries of Tetrapyrrole Macrocycles,"
Taniguchi, M.; Lindsey, J. S. J. Porphyrins Phthalocyanines 2012, 16, 1–13.

A lengthy review concerning tetrapyrrole isomers has been prepared:
"Enumeration of Isomers of Substituted Tetrapyrrole Macrocycles: From Classical Problems in Biology to Modern Combinatorial Libraries,"
Taniguchi, M.; Lindsey, J. S. in Handbook of Porphyrin Science; Kadish, K. M.; Smith, K. M.; Guilard, R., Eds.; World Scientific: Singapore, 2012, Vol. 23, pp. 1–80.


Installation

  1. Download and unzip PorphyrinViLiGe.zip
    this archive contains the following:
    • Example Files (folder)
    • BASEMasses.txt
    • mwtable.csv
    • PorphyrinViLiGe.exe
    • Reagents.txt
  2. Open PorphyrinViLiGe.exe
  3. To explore the Example Files select File > Open
    from the menu and select an example

System Requirements

Windows operating system only
Microsoft .NET framework version >= 3.5 required


Current Version

The current version is PorphyrinViLiGe™ 1.0. PorphyrinViLiGe™ 1.0 employs the aforementioned new terminology to delineate isomers.To inquire about obtaining a preprint, please contact the authors.