A new integrated computational workflow that couples the strength of the molecular overlay methods to achieve rapid and automated alignments along with 3D-QSAR techniques like CoMFA and CoMSIA for quantitative binding affinity prediction is presented. The results obtained from such techniques are compared with rule-based Topomer CoMFA method, where possible.
An Integrated Computational Workflow for Efficient and Quantitative Modeling of Renin Inhibitors
January 15, 2012
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