Attaining selectivity of a drug towards one target is oftentimes a hard but nonetheless a crucial task when working in drug design. The challenge with selectivity partly depends on how unique the target protein itself is. If the target compared to other proteins has a considerably large structural difference it may be easier to obtain selectivity rather than if there are structurally related or even homologues proteins existing. We have constructed an easily adaptable model for comparing and differentiating between closely related proteins. By combining PCA and OPLS discriminant methods the data could be described in an easily interpretable fashion. The present method can be applied to optimize lead structures, analyze target interaction, or simply as a protein comparison tool.

Protein active site comparison tool for optimizing drug selectivity

248th National Meeting (2014)

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