The development of new drugs is a costly and time-consuming process, often spanning over a decade. Drug repurposing has emerged as a promising alternative, leveraging existing compounds to identify novel therapeutic uses. In this context, DRIVE (Data-dRiven platform for dIsease Visualization and Drug rEpurposing) is a platform designed to integrate and exploit heterogeneous biomedical data to support hypothesis generation in drug repurposing. Developed at the Medical Data Analytics Laboratory (MEDAL) of Universidad Politécnica de Madrid, DRIVE combines disease-centered network visualizations and six complementary computational methods, ranging from data-driven-based approaches to graph neural network models. The platform is powered by data from DISNET and integrates phenotypic, molecular, and pharmacological layers of knowledge. Users can interactively explore disease mechanisms, visualize multi-layer disease networks, and obtain ranked repurposing candidates through a web interface. This poster presents the platform architecture, discusses the methodologies implemented, and illustrates the capabilities of DRIVE through representative use cases.

Drug repurposing is an effective strategy to identify novel therapeutic options by leveraging existing drugs with known mechanisms of action and safety profiles. This work introduces a pathway-based drug repurposing approach that combines protein-protein interaction (PPI) networks and transcriptomic data to prioritize candidate drugs. The underlying assumption is that if disease 1 and disease 2 are both associated with the same biological pathway, then drugs known to be effective for disease 2 may be potential treatments for disease 1. To explore these relationships, disease–pathway–drug triplets are constructed. Genes shared between disease 1 and the associated pathway are identified, and their proximity is calculated within the PPI network using a Z-score based on random permutations. Candidate drugs for disease 2 are then analyzed using the Connectivity Map data, assessing whether their up- or down-regulated gene signatures are enriched for the genes contributing to the proximity between disease 1 and the pathway. This integration enables the ranking of candidate drugs based on their potential biological impact on disease 1. Finally, top-ranked drug–disease associations are evaluated through manual curation of the scientific literature to assess existing evidence supporting the proposed repurposing hypothesis.

Drug repurposing accelerates drug discovery by identifying new therapeutic uses for existing drugs, but validating computational predictions remains a challenge. Large Language Models (LLMs) offer a potential solution by analyzing biomedical literature to assess drug-disease associations. This study evaluates four LLMs (GPT-40, Claude-3, Gemini-2, and DeepSeek) using ten prompt strategies to validate repurposing hypotheses. The best-performing prompts and models were tested on 30 pathway- based cases and 10 benchmark cases. Results show that structured prompts enhance LLM accuracy, with GPT-40 and DeepSeek emerging as the most reliable models. Benchmark cases achieved significantly higher accuracy, precision, and F1-score (p < 0.001), while recall remained consistent across datasets. These findings highlight LLMs' potential in drug repurposing validation while emphasizing the need for structured prompts and human oversight.

Protein sequence alignments are essential for identifying proteins' shared structural and functional features. Detecting short amino acid sequences, termed patterns, across lung cancer and other related datasets facilitates the identification of relevant features. This study builds on previous findings by exploring proteins that share common patterns already identified. Using sequence matching at 5 % and 10 % occurrence thresholds, we identified 2,368 and 47 patterns, respectively. To reduce complexity and refine the dataset, shorter patterns from the 10 % occurrence streamlined the analysis by isolating highly relevant patterns while reducing redundancy among proteins sharing sequence segments. Subsequent analyses integrated structural predictions for protein folding comparison, enabling the detection of patterns in different proteins and the identification of potential key residues. During cavity detection prediction, some amino acids were inspected in detail to assess their impact on protein function and their relevance in drug-target interactions. These insights were considered during docking studies, focusing on proteins used in treatments with pre-described ligands. By connecting raw sequence data to folding structures and functional features, we identified critical protein cavities that underscore the role of mutations in altering protein behavior and influencing drug-target interactions. These findings highlight protein activity's structural foundations and their importance in understanding cancer biology. By uncovering conserved sequence patterns and their structural implications, this study provides insights into potential biomarkers and therapeutic targets, that could aid in developing more effective cancer treatments.

Drug repurposing has become increasingly important, particularly in light of the COVID-19 pandemic. This process involves identifying new therapeutic uses for existing drugs, which can significantly reduce the cost, risk, and time associated with developing new drugs, de novo development. A previous conducted study proved that Deep Learning can be used to streamline this process by identifying drug repurposing hypotheses. The study presented a model called REDIRECTION, which utilized the rich biomedical information available in graph form and combined it with Geometric Deep Learning to find new indications for existing drugs. The reported metrics for this model were 0.87 for AUROC and 0.83 for AUPRC. In this current study, the importance of node features in GNNs is explored. Specifically, the study used GNNs to embed two-dimensional drug molecular structures and obtain corresponding features. These features were incorporated into the drug repurposing graph, along with some other enhancements, resulting in an improved model called DMSR. Performance score for the reported metrics values raised by 0.0448 in AUROC and 0.0919 in AUPRC. Based on these findings, we believe that the method used for embedding drug molecular structures is interesting and captures valuable information about drugs. Its incorporation in the graph for drug repurposing can significantly benefit the process, leading to improved performance evaluation metrics.

Rare diseases are a collection of unusual pathologies that afflict millions of individuals globally. However, the creation of treatments for these conditions is frequently limited due to the high expenses and lack of profitability associated with drug development. Orphan drugs, which are medications specifically designed for rare diseases, have played a pivotal role in treating these diseases over the past several years. Nevertheless, their creation remains challenging, and many rare diseases lack approved therapies. Therefore, drug repurposing has emerged as a viable strategy for identifying potential new treatments for these pathologies. A technique that consists in using existing drugs to treat a new disease different from the one that they were developed. This approach can significantly reduce the time and cost of drug development while increasing the likelihood of success. In this paper, we examined the temporal progression of orphan drugs since their introduction and assess the impact of drug repositioning on treatments for rare diseases. Additionally, we aim to identify biological patterns that may be unique to rare diseases treated with repurposed orphan drugs. To this end, we analyzed various biological components associated with these diseases, categorized linked diseases, and obtained the type of orphan drug associated with them. Lastly, we evaluated the phenotypic similarity between diseases treated with an orphan drug through repurposing. Through these findings, we have gained insight into the evolution of orphan drug development in recent years and identified specific patterns that characterize rare diseases associated with them.

Drug repurposing, the process of finding new uses for existing drugs, has gained considerable attention due to its potential to reduce the time and costs associated with drug development. Personalized drug repurposing, in which drugs are selected based on the characteristics of individual patients, is an emerging approach that holds promise for improving clinical outcomes. In this context, exploring disease-drug pairs in already conducted clinical trials can provide valuable insights to identify promising patient populations for further study that may lead to personalized drug repositioning. Our analysis aims to shed a light into clinical outcomes by selecting the most appropriate repurposed drug based on clinical trials patient groups' characteristics, such as age and gender. It also gives information about the state of the clinical trials studying these disease-drug pairs, gathering information about the study type, phase and statistical method used to calculate the p-value of the chosen outcome measurement, among others. Overall, this study highlights the importance of using existing knowledge as an initial framework to facilitate further research, particularly in providing patient-specific information. Furthermore, it underlines the importance of building on previous research to facilitate a comprehensive understanding of the research topic, which can eventually improve patient outcomes.

Lung cancer is the leading cause of cancer death. More than 236,740 new cases of lung cancer patients are expected in 2022, with an estimation of more than 130,180 deaths. Improving the survival rates or the patient's quality of life is partially covered by a common element: treatments. Cancer treatments are well known for the toxic outcomes and secondary effects on the patients. These toxicities cause different health problems that impact the patient's quality of life. Reducing toxicities without a decline on the positive survival effect is an important goal that aims to be pursued from the clinical perspective. On the other hand, clinical guidelines include general knowl-edge about cancer treatment recommendations to assist clinicians. Although they provide treatment recommendations based on cancer disease aspects and individual patient features, a statistical analysis taking into account treatment outcomes is not provided here. Therefore, the comparison between clinical guidelines with treatment patterns found in clinical data, would allow to validate the patterns found, as well as discovering alternative treatment patterns. In this work, we have analyzed a dataset containing lung cancer patients information including patients' data, prescribed treatments and outcomes obtained. Using a Subgroup Discovery method we identify patterns based on cancer stage while relying on treatment outcomes. Results are compared with clinical guide-lines and analyzed based on statistical and medical relevance using Subgroup Discovery metrics.

In recent years and due to COVID-19 pandemic, drug repurposing or repositioning has been placed in the spotlight. Giving new therapeutic uses to already existing drugs, this discipline allows to streamline the drug discovery process, reducing the costs and risks inherent to de novo development. Computational approaches have gained momentum, and emerging techniques from the machine learning domain have proved themselves as highly exploitable means for repurposing prediction. Against this backdrop, one can find that biomedical data can be represented in terms of graphs, which allow depicting in a very expressive manner the underlying structure of the information. Combining these graph data structures with deep learning models enhances the prediction of new links, such as potential disease-drug connections. In this paper, we present a new model named REDIRECTION, which aims to predict new disease-drug links in the context of drug repurposing. It has been trained with a part of the DISNET biomedical graph, formed by diseases, symptoms, drugs, and their relationships. The reserved testing graph for the evaluation has yielded to an AUROC of 0.93 and an AUPRC of 0.90. We have performed a secondary validation of REDIRECTION using RepoDB data as the testing set, which has led to an AUROC of 0.87 and a AUPRC of 0.83. In the light of these results, we believe that REDIRECTION can be a meaningful and promising tool to generate drug repurposing hypotheses.

Drug repositioning is a novel, useful, and crucial technique to find new uses for existing drugs. In this field of study, when the clinical trials necessary to obtain successful drug repositioning have been carried out, the female gender has not been given much consideration. Thus far, the participation of women in clinical trials has been very limited. There were several argued reasons to exclude them from trials, like the likelihood of pregnancy or sudden hormonal changes. This has meant that for a long time the adverse effects of a drug on women were unknown. Scientifically, it was known that due to the biological processes of pharmacokinetics and pharmacodynamics, the response to drugs was not the same in both genders, but despite this evidence, there is still no difference in the dosage or form of using a drug between men and women. In this study, we made a preliminary analysis where the main goal is to investigate gender differences within the drug repositioning field through the adverse effects produced by such treatments. A special section on specific cases of drug repositioning in rare diseases will also be considered to carry out the same verification previously mentioned in the text.

Lung cancer is the leading cause of cancer death. From the estimation of cases that will be in 2021, more than 230,000 new cases are expected to be of lung cancer patients, with an estimation of more than 131,000 deaths. Improving the survival rates or the patient's quality of life is partially covered by a common element: treatments. Collective knowledge about cancer treatment recommendations is typically included in clinical guidelines, intended to optimize patient care and assist clinicians in lung cancer treatment. These guidelines define a set of treatment paths, where recommendations depend on cancer disease aspects and individual features for a concrete patient. Although oncologists are expected to follow clinical guidelines, the inter and intrapatients' variability of response to the possible treatment combinations, makes it necessary to personalize different treatment-patterns on certain cases. Additionally, clinical guidelines are not frequently updated with new findings or lack a consistent methodology when they are frequently updated. For that reason, the analysis of patterns on both patients treated following the standard of care, or outside it, would allow to validate clinical guidelines and identify potential new treatment recommendations. In this work, we have analysed whether actual treatments prescribed to lung cancer patients follow clinical guidelines or not. Using a machine learning method that provides as output association rules (Apriori), we identify patterns based on cancer stage. These preliminary results show that treatments patterns found mostly match with clinical guidelines recommendations, validating the information included in the consulted guidelines.