Royal Society of Chemistry (RSC) Review


Reviewed by Richard Johnson for the Royal Society of Chemistry.

"The latest release of Wavefunction's Spartan software, Spartan, includes many upgrades for the veteran user, a substantial expansion into tools for medicinal chemists, and increased access to molecular databases.

Computational improvements include 20-25 per cent faster calculations, DFT (density functional theory) prediction of NMR chemical shifts, and calculations with dual basis sets. New methods include semiempirical RM1 and an innovative 'T1' method for predicting heats of formation for most closed shell molecules.

Users can now open ChemDraw files (CambridgeSoft) or edit structures with ChemDraw. Medicinal chemists can search multiple structural libraries, create diverse libraries of conformers, generate systematically substituted lists of molecules, calculate logP and other quantitative structure-activity relationships properties, and identify CFDs (chemical function descriptors) or pharmacophores.

The program retrieves structures from the PDB (Protein Data Bank) and extracts bound ligands. Access is provided to public webbased NMR, IR and UV-VIS spectral libraries at the US national Institute of Standards and Technology and the University of Cologne, Germany, with results displayed in Spartan. The Spartan Molecular Database has expanded to ca 150 000 molecules and now allows for searching an included transition state database. Spartan's interface to the Cambridge Structural Database (CCDC) remains a highly useful feature."