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. 2018 Aug 6;23(8):1959. doi: 10.3390/molecules23081959

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© 2018 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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T²F model derived from the empty CDK2 cavity (PDB entry 1AQ1) superposed to all CDK2-ligands structures used for the evaluation ((A) 1AQ1, (C) 1DI8, (E) 1FIN, (G) 1E1X, (I) 1E1V, and (K) 1FVV) compared to their corresponding structure-based (SB) pharmacophore models (LigandScout: (B) 1AQ1, (D) 1DI8, (F) 1FIN, (H) 1E1X, (J) 1E1V, and (L) 1FVV). The number of features comprised in the SB models is indicated in the respective subfigures. Color coding in the T²F models (first and third column, drawn with PyMol): HBD = blue, HBA = red, H = yellow, and PI = green. Color coding in the SB models (second and fourth column, drawn with LigandScout): HBD = green, HBA = red, H = yellow, and PI = blue.