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Figure 1 | BMC Bioinformatics

Figure 1

From: An exploration of the 3D chemical space has highlighted a specific shape profile for the compounds intended to inhibit protein-protein interactions

Figure 1

Bioactive conformation of compound 1MQ as cocrystallized with Mdm2 (pdb code 4JVE). The compound is represented as transparent molecular surface and molecular sticks. The value of highlighted descriptors are : EDmin3 = -3.18 kcal/mol (represented by the green molecular field calculated using Moe 2012.10 at the levels of energy equal to -2.4 kcal/mol using a dry probe), IW4 = 4.13 (represented by the pink molecular field calculated using Moe 2012.10 at the levels of energy equal to -5.5 kcal/mol using a water probe), glob = 0.20 (represented by the molecular surface), and CW2 = 1.90 (represented by the proportion of pink surface over the full molecular surface).

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BMC Bioinformatics

ISSN: 1471-2105

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