Interfacing to JChem for Excel

presentation · 11 years ago
by Jan Holst Jensen (Biochemfusion)
JChem for Excel

Molecules are typically represented in very different ways that depend on molecular size: Proteins are described as sequences (e.g. FASTA or UniProt files) and small molecules as atom-bond connection tables (e.g. MDL molfiles). Biochemfusion's Proteax for Spreadsheets Excel add-in works with sequence data plus additional chemical annotations that describe post-translational and chemical modifications. This lets Proteax for Spreadsheets generate molfiles that are easily handled in JChem for Excel via JChem for Excel's public APIs. Combining the powers of Proteax for Spreadsheets and JChem for Excel creates interesting opportunities for working with large molecules. This talk describes how protein variants can be generated by Proteax for Spreadsheets and subsequently have their isoelectric points predicted by JChem for Excel.