Peptide-based drug discovery through artificial intelligence: towards an autonomous design of therapeutic peptides.

With their diverse biological activities, peptides are promising candidates for therapeutic applications, showing antimicrobial, antitumour and hormonal signalling capabilities. Despite their advantages, therapeutic peptides face challenges such as short half-life, limited oral bioavailability and susceptibility to plasma degradation. The rise of computational tools and artificial intelligence (AI) in peptide research has spurred the development of advanced methodologies and databases that are pivotal in the exploration of these complex macromolecules. This perspective delves into integrating AI in peptide development, encompassing classifier methods, predictive systems and the avant-garde design facilitated by deep-generative models like generative adversarial networks and variational autoencoders. There are still challenges, such as the need for processing optimization and careful validation of predictive models. This work outlines traditional strategies for machine learning model construction and training techniques and proposes a comprehensive AI-assisted peptide design and validation pipeline. The evolving landscape of peptide design using AI is emphasized, showcasing the practicality of these methods in expediting the development and discovery of novel peptides within the context of peptide-based drug discovery.

BEST: a Shiny/R web-based application to easily retrieve cross-related enzyme functional parameters and information from BRENDA.

MOTIVATION: BRENDA is the largest enzyme functional database, containing information of 84 000 experimentally characterized enzyme entries. This database is an invaluable resource for researchers in the biological field, which classifies enzyme-related information in categories that are very useful to obtain specific functional and protein engineering information for enzyme families. However, the BRENDA web interface, the most used by researchers with a non-informatic background, does not allow the user to cross-reference data from different categories or sub-categories in the database. Obtaining information in an easy and fast way, in a friendly web interface, without the necessity to have a deep informatics knowledge, will facilitate and improve research in the enzymology and protein engineering field. RESULTS: We developed the Brenda Easy Search Tool (BEST), an interactive Shiny/R application that enables querying the BRENDA database for complex cross-tabulated characteristics, and retrieving enzyme-related parameters and information readily and efficiently, which can be used for the study of enzyme function or as an input for other bioinformatics tools. AVAILABILITY AND IMPLEMENTATION: BEST and its tutorial are freely available from https://pesb2.cl/best/. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

On the heterogeneous spread of COVID-19 in Chile.

Non-pharmaceutical interventions (NPIs) have played a crucial role in controlling the spread of COVID-19. Nevertheless, NPI efficacy varies enormously between and within countries, mainly because of population and behavioral heterogeneity. In this work, we adapted a multi-group SEIRA model to study the spreading dynamics of COVID-19 in Chile, representing geographically separated regions of the country by different groups. We use national mobilization statistics to estimate the connectivity between regions and data from governmental repositories to obtain COVID-19 spreading and death rates in each region. We then assessed the effectiveness of different NPIs by studying the temporal evolution of the reproduction number R t . Analysing data-driven and model-based estimates of R t , we found a strong coupling of different regions, highlighting the necessity of organized and coordinated actions to control the spread of SARS-CoV-2. Finally, we evaluated different scenarios to forecast the evolution of COVID-19 in the most densely populated regions, finding that the early lifting of restriction probably will lead to novel outbreaks.

Peptipedia: a user-friendly web application and a comprehensive database for peptide research supported by Machine Learning approach.

Peptides have attracted attention during the last decades due to their extraordinary therapeutic properties. Different computational tools have been developed to take advantage of existing information, compiling knowledge and making available the information for common users. Nevertheless, most related tools available are not user-friendly, present redundant information, do not clearly display the data, and usually are specific for particular biological activities, not existing so far, an integrated database with consolidated information to help research peptide sequences. To solve these necessities, we developed Peptipedia, a user-friendly web application and comprehensive database to search, characterize and analyse peptide sequences. Our tool integrates the information from 30 previously reported databases with a total of 92 055 amino acid sequences, making it the biggest repository of peptides with recorded activities to date. Furthermore, we make available a variety of bioinformatics services and statistical modules to increase our tool's usability. Moreover, we incorporated a robust assembled binary classification system to predict putative biological activities for peptide sequences. Our tools' significant differences with other existing alternatives become a substantial contribution for developing biotechnological and bioengineering applications for peptides. Peptipedia is available for non-commercial use as an open-access software, licensed under the GNU General Public License, version GPL 3.0. The web platform is publicly available at peptipedia.cl. Database URL: Both the source code and sample data sets are available in the GitHub repository https://github.com/ProteinEngineering-PESB2/peptipedia.