A plethora of computational methods and tools seems to exist that support the medicinal chemist in designing better candidate molecules. What information and which tools does a medicinal chemist really need for data analysis and for deciding which compounds to make next? This talk highlights benefits as well as pitfalls of a broader use of computer-aided drug design, ranging from structure-based design to ADMET modeling.

The chemist as a modeler, the modeler as a chemist: When interfaces disappear

243rd National Meeting (2012)

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