The life-threatening disease COVID-19 has inspired significant efforts to discover novel therapeutic agents through repurposing of existing drugs. Although multi-targeted (polypharmacological) therapies are recognized as the most efficient approach to system diseases such as COVID-19, computational multi-targeted compound screening has been limited by the scarcity of high-quality experimental data and difficulties in extracting information from molecules. This study introduces MolGNN, a new deep learning model for molecular property prediction. MolGNN applies a graph neural network to computational learning of chemical molecule embedding. Comparing to state-of-the-art approaches heavily relying on labeled experimental data, our method achieves equivalent or superior prediction performance without manual labels in the pretraining stage, and excellent performance on data with only a few labels. Our results indicate that MolGNN is robust to scarce training data, and hence a powerful few-shot learning tool. MolGNN predicted several multi-targeted molecules against both human Janus kinases and the SARS-CoV-2 main protease, which are preferential targets for drugs aiming, respectively, at alleviating cytokine storm COVID-19 symptoms and suppressing viral replication. We also predicted molecules potentially inhibiting cell death induced by SARS-CoV-2. Several of MolGNN top predictions are supported by existing experimental and clinical evidence, demonstrating the potential value of our method.
Instance segmentation and object detection are significant problems in the fields of computer vision and robotics. We address those problems by proposing a novel object segmentation and detection system. First, we detect 2D objects based on RGB, depth only, or RGB-D images. A 3D convolutional-based system, named Frustum VoxNet, is proposed. This system generates frustums from 2D detection results, proposes 3D candidate voxelized images for each frustum, and uses a 3D convolutional neural network (CNN) based on these candidates voxelized images to perform the 3D instance segmentation and object detection. Results on the SUN RGB-D dataset show that our RGB-D-based system’s 3D inference is much faster than state-of-the-art methods, without a significant loss of accuracy. At the same time, we can provide segmentation and detection results using depth only images, with accuracy comparable to RGB-D-based systems. This is important since our methods can also work well in low lighting conditions, or with sensors that do not acquire RGB images. Finally, the use of segmentation as part of our pipeline increases detection accuracy, while providing at the same time 3D instance segmentation.
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