Augmenting bioactivity by docking‐generated multiple ligand poses to enhance machine learning and pharmacophore modelling: discovery of new TTK inhibitors as case study
Amenah M. AL‐Imam,
Safa Daoud,
Ma'mon M. Hatmal
et al.
Abstract:Dual specificity protein kinase threonine/Tyrosine kinase (TTK) is one of the mitotic kinases. High levels of TTK are detected in several types of cancer. Hence, TTK inhibition is considered a promising therapeutic anti‐cancer strategy. In this work, we used multiple docked poses of TTK inhibitors to augment training data for machine learning QSAR modeling. Ligand‐Receptor Contacts Fingerprints and docking scoring values were used as descriptor variables. Escalating docking‐scoring consensus levels were scanne… Show more
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