MolProphet: A One-Stop, General Purpose, and AI-Based Platform for the Early Stages of Drug Discovery.

Artificial intelligence (AI) is an effective tool to accelerate drug discovery and cut costs in discovery processes. Many successful AI applications are reported in the early stages of small molecule drug discovery. However, most of those applications require a deep understanding of software and hardware, and focus on a single field that implies data normalization and transfer between those applications is still a challenge for normal users. It usually limits the application of AI in drug discovery. Here, based on a series of robust models, we formed a one-stop, general purpose, and AI-based drug discovery platform, MolProphet, to provide complete functionalities in the early stages of small molecule drug discovery, including AI-based target pocket prediction, hit discovery and lead optimization, and compound targeting, as well as abundant analyzing tools to check the results. MolProphet is an accessible and user-friendly web-based platform that is fully designed according to the practices in the drug discovery industry. The molecule screened, generated, or optimized by the MolProphet is purchasable and synthesizable at low cost but with good drug-likeness. More than 400 users from industry and academia have used MolProphet in their work. We hope this platform can provide a powerful solution to assist each normal researcher in drug design and related research areas. It is available for everyone at https://www.molprophet.com/.

Semantic segmentation for tooth cracks using improved DeepLabv3+ model.

Objective: Accurate and prompt detection of cracked teeth plays a critical role for human oral health. The aim of this paper is to evaluate the performance of a tooth crack segmentation model (namely, FDB-DeepLabv3+) on optical microscopic images. Method: The FDB-DeepLabv3+ model proposed here improves feature learning by replacing the backbone with ResNet50. Feature pyramid network (FPN) is introduced to fuse muti-level features. Densely linked atrous spatial pyramid pooling (Dense ASPP) is applied to achieve denser pixel sampling and wider receptive field. Bottleneck attention module (BAM) is embedded to enhance local feature extraction. Results: Through testing on a self-made hidden cracked tooth dataset, the proposed method outperforms four classical networks (FCN, U-Net, SegNet, DeepLabv3+) on segmentation results in terms of mean pixel accuracy (MPA) and mean intersection over union (MIoU). The network achieves an increase of 11.41% in MPA and 12.14% in MIoU compared to DeepLabv3+. Ablation experiments shows that all the modifications are beneficial. Conclusion: An improved network is designed for segmenting tooth surface cracks with good overall performance and robustness, which may hold significant potential in computer-aided diagnosis of cracked teeth.