Structure-guided compound prioritization strategy for virtual screening identifies putative binders for the nuclear receptor LRH-1 (opens in new tab)

Compound ranking in structure-based virtual screening notoriously yields highly ranked false positive binders due to variable poses or biases in scoring terms. We developed a compound prioritization strategy that utilizes sampled docked poses from contrasting docking approaches (targeted physics-based docking and blind docking with a generative model) against multiple models of the target protein to train a multi-layer perceptron (MLP). The model predicts binders at the orthosteric ligand-bin...