Salvatore Contino

Salvatore Contino, Luca Cruciata, Orazio Gambino et al.

Background and Objective: In recent years, Artificial Intelligence (AI) and in particular Deep Neural Networks (DNN) became a relevant research topic in biomedical image segmentation due to the availability of more and more data sets along with the establishment of well known competitions. Despite the popularity of DNN based segmentation on the research side, these techniques are almost unused in the daily clinical practice even if they could support effectively the physician during the diagnostic process. Apart from the issues related to the explainability of the predictions of a neural model, such systems are not integrated in the diagnostic workflow, and a standardization of their use is needed to achieve this goal. Methods: This paper presents IODeep a new DICOM Information Object Definition (IOD) aimed at storing both the weights and the architecture of a DNN already trained on a particular image dataset that is labeled as regards the acquisition modality, the anatomical region, and the disease under investigation. Results: The IOD architecture is presented along with a DNN selection algorithm from the PACS server based on the labels outlined above, and a simple PACS viewer purposely designed for demonstrating the effectiveness of the DICOM integration, while no modifications are required on the PACS server side. Also a service based architecture in support of the entire workflow has been implemented. Conclusion: IODeep ensures full integration of a trained AI model in a DICOM infrastructure, and it is also enables a scenario where a trained model can be either fine-tuned with hospital data or trained in a federated learning scheme shared by different hospitals. In this way AI models can be tailored to the real data produced by a Radiology ward thus improving the physician decision making process. Source code is freely available at https://github.com/CHILab1/IODeep.git

Irene Siragusa, Salvatore Contino, Massimo La Ciura et al.

The increasing interest in developing Artificial Intelligence applications in the medical domain, suffers from the lack of high-quality data set, mainly due to privacy-related issues. In addition, the recent increase in Vision Language Models (VLM) leads to the need for multimodal medical data sets, where clinical reports and findings are attached to the corresponding medical scans. This paper illustrates the entire workflow for building the MedPix 2.0 data set. Starting with the well-known multimodal data set MedPix\textsuperscript{\textregistered}, mainly used by physicians, nurses, and healthcare students for Continuing Medical Education purposes, a semi-automatic pipeline was developed to extract visual and textual data followed by a manual curing procedure in which noisy samples were removed, thus creating a MongoDB database. Along with the data set, we developed a Graphical User Interface aimed at navigating efficiently the MongoDB instance and obtaining the raw data that can be easily used for training and/or fine-tuning VLMs. To enforce this point, in this work, we first recall DR-Minerva, a Retrieve Augmented Generation-based VLM model trained upon MedPix 2.0. DR-Minerva predicts the body part and the modality used to scan its input image. We also propose the extension of DR-Minerva with a Knowledge Graph that uses Llama 3.1 Instruct 8B, and leverages MedPix 2.0. The resulting architecture can be queried in a end-to-end manner, as a medical decision support system. MedPix 2.0 is available on GitHub.

Salvatore Contino, Paolo Sortino, Maria Rita Gulotta et al.

Background: Virtual Screening (VS) has become an essential tool in drug discovery, enabling the rapid and cost-effective identification of potential bioactive molecules. Among recent advancements, Graph Neural Networks (GNNs) have gained prominence for their ability to model complex molecular structures using graph-based representations. However, the integration of explainable methods to elucidate the specific contributions of molecular substructures to biological activity remains a significant challenge. This limitation hampers both the interpretability of predictive models and the rational design of novel therapeutics. Results: We trained 20 GNN models on a dataset of small molecules with the goal of predicting their activity on 20 distinct protein targets from the Kinase family. These classifiers achieved state-of-the-art performance in virtual screening tasks, demonstrating high accuracy and robustness on different targets. Building upon these models, we implemented the Hierarchical Grad-CAM graph Explainer (HGE) framework, enabling an in-depth analysis of the molecular moieties driving protein-ligand binding stabilization. HGE exploits Grad-CAM explanations at the atom, ring, and whole-molecule levels, leveraging the message-passing mechanism to highlight the most relevant chemical moieties. Validation against experimental data from the literature confirmed the ability of the explainer to recognize a molecular pattern of drugs and correctly annotate them to the known target. Conclusion: Our approach may represent a valid support to shorten both the screening and the hit discovery process. Detailed knowledge of the molecular substructures that play a role in the binding process can help the computational chemist to gain insights into the structure optimization, as well as in drug repurposing tasks.