Why does conformational flexibility matter in drug design?
What are conformational ensembles? A conformational ensemble is a collection of the different 3D shapes a molecule can adopt in…
Summary
In the field of computer-aided drug design, there are several logic fallacies around lines of research on methodology and validation. This article discusse these fallacies in the context of off-target predictive modeling, QSAR, molecular similarity computations, and docking, and shares practical examples which avoid these problems.
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