WebLab ViewerPro

All studied molecules in this work have been drawn and cleaned using WebLab ViewerPro [68], These initial molecular geometries have been optimized using Ampac 6.55 [69] at the AMI [70] semi-empirical level. Finally, molecular electronic density functions have been built using the Promolecular Atomic Shell Approximation [34-38], detailed below, using parameters fitted to the 6-311G basis set. 

WebLab MedChem Explorer (we tested Version 1.6) is a drug refinement package designed for researchers who do not specialize in computational chemistry. It works as a chent server system so that all functionality is available from a PC. WebLab ViewerPro integrates with MedChem Explorer for molecule building and display. A Web-enabled system is then used to submit the calculations to a server. 

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