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Figure 1 | Journal of Cheminformatics

Figure 1

From: Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules

Figure 1

Schematic overview of in silico target prediction and domain-based extrapolation workflow. The conventional in silico target prediction approach [10] is extended in this study by using protein domain annotations to extrapolate from non-plasmodial target predictions to protein target predictions in P. falciparum. This concept is generally applicable across organisms, in particular to those for which little bioactivity data is currently available.

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Journal of Cheminformatics

ISSN: 1758-2946

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