Advances and Challenges in Computational Target Prediction
Dominique Sydow, Lindsey Burggraaff, Angelika Szengel, Herman van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen, Andrea Volkamer · Journal of Chemical Information and Modeling · 2019
Target deconvolution is a vital initial step in preclinical drug development to determine research focus and strategy. In this respect, computational target prediction is used to identify the most probable targets of an orphan ligand or the most similar targets to a protein under investigation. Applications range from the fundamental analysis of the mode-of-action over polypharmacology or adverse effect predictions to drug repositioning. Here, we provide a review on published ligand- and target-based as well as hybrid approaches for computational target prediction, together with current limitations and future directions.