Analytical approach to drug desig

Following the theoretical work of Dr. Celerino Abad-Zapatero I developed the initial code for the analysis of large protein-ligand data sets. I did that in attempt to connect the binding affinity of ligands to their polar surface area (number of polar atoms) and atomic mass. The approach, originally proposed by Dr. Abad-Zapatero, introduces a new paradigm into the drug-design process. I employed various tools such as Microsoft Visual C++, Matlab and even Delphi (I still have a soft spot for Pascal in my hearth) to extract and visualize the data. Dr. Abad-Zapatero's results are, besides scientific articles, described in a newly published book Ligand Efficiency Indices for Drug Discovery - Towards an Atlas-Guided Paradigm.

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