By computing the molecular electrostatic potential (MEP) at each reflection point, we can extend the signatures to include information about both shape and polarity. Fig. 5 shows a 2D-MEP signature for the protease inhibitor. Here the vertical axis repres
Fig. 5. (a) MEP is computed at the reflection point between segments 1 and 2. (b) 2D-MEP signature for the HIV protease inhibitor indinavir.
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