Plataforma de Descoberta Inteligente de fármacos: Descoberta e Reposicionamento Rápido e Personalizado de Pequenas Moléculas usando IA e métodos Computacionais

The primary objective of this proposal is the development of a publicly accessible, open interface designed to facilitate the aggregation, curation, and integration of data regarding compounds, their activities, and structural information about proteins from a wide range of sources. To achieve this, we aim to: Aggregate and curate heterogeneous data from various sources, including scientific literature, databases, patents, and clinical trial repositories. Integrate multidisciplinary data covering areas such as chemistry, biology, clinical research, structural biology, natural products, pharmacology, and pharmacokinetics, among others. Establish a robust data infrastructure to effectively consolidate and manage this integrated data. The second objective is centered on the development and enhancement of protocols, analytical pipelines, and computational platforms for drug discovery and repurposing, which includes: Implementing, evaluating, and refining structure-based and ligand-based computational models and workflows for drug discovery. Developing and optimizing chemoinformatics algorithms to improve drug discovery processes. Advancing and fine-tuning artificial intelligence methods for predictive drug identification. Refining structural biology techniques and network analysis algorithms for drug discovery applications. The third objective involves synthesizing and integrating these optimized tools, workflows, and pipelines into a unified platform. This stage will involve a comparative analysis to assess the strengths and limitations of each method, followed by a retrospective validation of the platform using two well-established targets (PD-L1 and TGF-BR1). The ultimate goal is to utilize the developed platform for the discovery and repurposing of pharmaceutical agents targeting a novel protein (TIGIT receptor). This application will undergo rigorous testing in the project's final phase, showcasing the platform's utility and its transformative impact on drug discovery and development processes. The platform will be made publicly available.