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Machine-learning-based scoring functions (MLSFs) have gained attention for their potential to improve accuracy in binding affinity prediction and structure-based virtual screening (SBVS) compared to classical SFs. Developing accurate MLSFs for SBVS requires a large and unbiased dataset that includes structurally diverse actives and decoys. Unfortunately, most datasets suffer from hidden biases and data insufficiency. Here, we developed topology-based and conformation-based decoys database (ToCoDDB). The biological targets and active ligands in ToCoDDB were collected from scientific literature and established datasets. The decoys were generated and debiased by using conditional recurrent neural networks and molecular docking. ToCoDDB is presently the largest unbiased database with 2.4 million decoys encompassing 155 targets. The detailed information and performance benchmark for each target are provided, which are beneficial for training and evaluating MLSFs. Moreover, the online decoys generation function of ToCoDDB further expands its application range to any target. ToCoDDB is freely available at http://cadd.zju.edu.cn/tocodecoy/.

Accurately delineating individual teeth and the gingiva in the three-dimension (3D) intraoral scanned (IOS) mesh data plays a pivotal role in many digital dental applications, e.g., orthodontics. Recent research shows that deep learning based methods can achieve promising results for 3D tooth segmentation, however, most of them rely on high-quality labeled dataset which is usually of small scales as annotating IOS meshes requires intensive human efforts. In this paper, we propose a novel self-supervised learning framework, named STSNet, to boost the performance of 3D tooth segmentation leveraging on large-scale unlabeled IOS data. The framework follows two-stage training, i.e., pre-training and fine-tuning. In pre-training, three hierarchical-level, i.e., point-level, region-level, cross-level, contrastive losses are proposed for unsupervised representation learning on a set of predefined matched points from different augmented views. The pretrained segmentation backbone is further fine-tuned in a supervised manner with a small number of labeled IOS meshes. With the same amount of annotated samples, our method can achieve an mIoU of 89.88%, significantly outperforming the supervised counterparts. The performance gain becomes more remarkable when only a small amount of labeled samples are available. Furthermore, STSNet can achieve better performance with only 40% of the annotated samples as compared to the fully supervised baselines. To the best of our knowledge, we present the first attempt of unsupervised pre-training for 3D tooth segmentation, demonstrating its strong potential in reducing human efforts for annotation and verification.

High-fidelity three-dimensional (3D) models of tooth-bone structures are valuable for virtual dental treatment planning; however, they require integrating data from cone-beam computed tomography (CBCT) and intraoral scans (IOS) using methods that are either error-prone or time-consuming. Hence, this study presents Deep Dental Multimodal Fusion (DDMF), an automatic multimodal framework that reconstructs 3D tooth-bone structures using CBCT and IOS. Specifically, the DDMF framework comprises CBCT and IOS segmentation modules as well as a multimodal reconstruction module with novel pixel representation learning architectures, prior knowledge-guided losses, and geometry-based 3D fusion techniques. Experiments on real-world large-scale datasets revealed that DDMF achieved superior segmentation performance on CBCT and IOS, achieving a 0.17 mm average symmetric surface distance (ASSD) for 3D fusion with a substantial processing time reduction. Additionally, clinical applicability studies have demonstrated DDMF’s potential for accurately simulating tooth-bone structures throughout the orthodontic treatment process.