Optimization ACE inhibition activity in hypertension based on random vector functional link and sine-cosine algorithm

Bioactive peptides from protein hydrolysates with antihypertensive properties have a great effect in health, which warrants their pharmaceutical use. Nevertheless, the process of their production may affect their efficacy. In this study, we investigate the inhibitory activities of various hydrolysates on angiotensin-converting enzyme (ACE) in relation to the chemical diversity of corresponding bioactive peptides. This depends on the enzyme specificity and process conditions used for the production of hydrolysates. In order to mitigate the uncontrolled chemical alteration in bioactive peptides, we propose a computational approach using the random vector functional link (RVFL) network based on the sine-cosine algorithm (SCA) to find optimal processing parameters, and to predict the ACE inhibition activity. The SCA is used to determine the optimal configuration of RVFL, improving the prediction performance. The experimental results show that the performance measures of the proposed model are better than the state-of-the-art methods

Applications of Boolean modeling to study the dynamics of a complex disease and therapeutics responses.

peer reviewedComputational modeling has emerged as a critical tool in investigating the complex molecular processes involved in biological systems and diseases. In this study, we apply Boolean modeling to uncover the molecular mechanisms underlying Parkinson's disease (PD), one of the most prevalent neurodegenerative disorders. Our approach is based on the PD-map, a comprehensive molecular interaction diagram that captures the key mechanisms involved in the initiation and progression of PD. Using Boolean modeling, we aim to gain a deeper understanding of the disease dynamics, identify potential drug targets, and simulate the response to treatments. Our analysis demonstrates the effectiveness of this approach in uncovering the intricacies of PD. Our results confirm existing knowledge about the disease and provide valuable insights into the underlying mechanisms, ultimately suggesting potential targets for therapeutic intervention. Moreover, our approach allows us to parametrize the models based on omics data for further disease stratification. Our study highlights the value of computational modeling in advancing our understanding of complex biological systems and diseases, emphasizing the importance of continued research in this field. Furthermore, our findings have potential implications for the development of novel therapies for PD, which is a pressing public health concern. Overall, this study represents a significant step forward in the application of computational modeling to the investigation of neurodegenerative diseases, and underscores the power of interdisciplinary approaches in tackling challenging biomedical problems

Exploration and comparison of molecular mechanisms across diseases using MINERVA Net.

peer reviewedProtein function is often interpreted using molecular interaction diagrams, encoding roles a given protein plays in various molecular mechanisms. Information about disease-related mechanisms can be inferred from disease maps, knowledge repositories containing manually constructed systems biology diagrams. Disease maps hosted on the Molecular Interaction Network VisuAlization (MINERVA) Platform are individually accessible through a REST API interface of each instance, making it challenging to systematically explore their contents. To address this challenge, we introduce the MINERVA Net web service, a repository of open-access disease maps allowing users to publicly share minimal information about their maps. The MINERVA Net repository provides REST API endpoints of particular disease maps, which then can be individually queried for content. In this article, we describe the concept of MINERVA Net and illustrate its use by comparing proteins and their interactions in three different disease maps

MolArt: a molecular structure annotation and visualization tool

Summary MolArt fills the gap between sequence and structure visualization by providing a light-weight, interactive environment enabling exploration of sequence annotations in the context of available experimental or predicted protein structures. Provided a UniProt ID, MolArt downloads and displays sequence annotations, sequence-structure mapping and relevant structures. The sequence and structure views are interlinked, enabling sequence annotations being color overlaid over the mapped structures, thus providing an enhanced understanding and interpretation of the available molecular data. Availability and implementation MolArt is released under the Apache 2 license and is available at https://github.com/davidhoksza/MolArt. The project web page https://davidhoksza.github.io/MolArt/ features examples and applications of the tool

COVID19 Disease Map, a computational knowledge repository of virus–host interaction mechanisms

We need to effectively combine the knowledge from surging literature with complex datasets to propose mechanistic models of SARS-CoV-2 infection, improving data interpretation and predicting key targets of intervention. Here, we describe a large-scale community effort to build an open access, interoperable and computable repository of COVID-19 molecular mechanisms. The COVID-19 Disease Map (C19DMap) is a graphical, interactive representation of disease-relevant molecular mechanisms linking many knowledge sources. Notably, it is a computational resource for graph-based analyses and disease modelling. To this end, we established a framework of tools, platforms and guidelines necessary for a multifaceted community of biocurators, domain experts, bioinformaticians and computational biologists. The diagrams of the C19DMap, curated from the literature, are integrated with relevant interaction and text mining databases. We demonstrate the application of network analysis and modelling approaches by concrete examples to highlight new testable hypotheses. This framework helps to find signatures of SARS-CoV-2 predisposition, treatment response or prioritisation of drug candidates. Such an approach may help deal with new waves of COVID-19 or similar pandemics in the long-term perspective. Co-authors include: Anna Niarakis, Alexander Mazein, Inna Kuperstein, Robert Phair, Aurelio Orta-Resendiz, Vidisha Singh, Sara Sadat Aghamiri, Marcio Luis Acencio, Enrico Glaab, Andreas Ruepp, Gisela Fobo, Corinna Montrone, Barbara Brauner, Goar Frishman, Luis Cristóbal Monraz Gómez, Julia Somers, Matti Hoch, Shailendra Kumar Gupta, Julia Scheel, Hanna Borlinghaus, Tobias Czauderna, Falk Schreiber, Arnau Montagud, Miguel Ponce de Leon, Akira Funahashi, Yusuke Hiki, Noriko Hiroi, Takahiro G Yamada, Andreas Dräger, Alina Renz, Muhammad Naveez, Zsolt Bocskei, FrancescoMessina, Daniela Börnigen, Liam Fergusson, Marta Conti, Marius Rameil, Vanessa Nakonecnij, Jakob Vanhoefer, Leonard Schmiester, Muying Wang, Emily E Ackerman, Jason E Shoemaker, Jeremy Zucker, Kristie Oxford, Jeremy Teuton, Ebru Kocakaya, Gökçe Yağmur Summak, Kristina Hanspers, Martina Kutmon, Susan Coort, Lars Eijssen, Friederike Ehrhart, Devasahayam Arokia Balaya Rex, Denise Slenter, Marvin Martens, Nhung Pham, Robin Haw, Bijay Jassal, Lisa Matthews, Marija Orlic-Milacic, Andrea Senff-Ribeiro, Karen Rothfels, Veronica Shamovsky, Ralf Stephan, Cristoffer Sevilla, Thawfeek Varusai, Jean-Marie Ravel, Rupsha Fraser, Vera Ortseifen, Silvia Marchesi, Piotr Gawron, Ewa Smula, Laurent Heirendt, Venkata Satagopam, Guanming Wu, Anders Riutta, Martin Golebiewski, Stuart Owen, Carole Goble, Xiaoming Hu, Rupert W Overall, Dieter Maier, Angela Bauch, Benjamin M Gyori, John A Bachman, Carlos Vega, Valentin Grouès, Miguel Vazquez, Pablo Porras, Luana Licata, Marta Iannuccelli, Francesca Sacco, Anastasia Nesterova, Anton Yuryev, Anita de Waard, Denes Turei, Augustin Luna, Ozgun Babur, Sylvain Soliman, Alberto Valdeolivas, Marina Esteban-Medina, Maria Peña-Chilet, Kinza Rian, Tomáš Helikar, Bhanwar Lal Puniya, Dezso Modos, Agatha Treveil, Marton Olbei, Bertrand De Meulder, Stephane Ballereau, Aurélien Dugourd, Aurélien Naldi, Vincent Noël, Laurence Calzone, Chris Sander, Emek Demir, Tamas Korcsmaros, Tom C Freeman, Franck Augé, Jacques S Beckmann, Jan Hasenauer, Olaf Wolkenhauer, Egon L Willighagen, Alexander R Pico, Chris T Evelo, Marc E Gillespie, Lincoln D Stein, Henning Hermjakob, Peter D’Eustachio, Julio Saez-Rodriguez, Joaquin Dopazo, Alfonso Valencia, Hiroaki Kitano, Emmanuel Barillot, Charles Auffray, Rudi Balling, Reinhard Schneide

Metaheuristic Based Clustering Algorithms for Biological Hypergraphs

Hypergraphs are widely used for modeling and representing relationships between entities, one such field where their application is prolific is in bioinformatics. In the present era of big data, sizes and complexity of these hypergraphs grow exponentially, it is impossible to process them manually or even visualize their interconnectivity superficially. A common approach to tackle their complexity is to cluster similar data nodes together in order to create a more comprehensible representation. This enables similarity discovery and hence, extract hidden knowledge within the hypergraphs. Several state-of-the-art algorithms have been proposed for partitioning and clustering of hypergraphs. Nevertheless, several issues remain unanswered, improvement to existing algorithms are possible, especially in scalability and clustering quality. This article presents a concise survey on hypergraph-clustering algorithms with the emphasis on knowledge-representation in systems biomedicine. It also suggests a novel approach to clustering quality by means of cluster-quality metrics which combines expert knowledge and measurable objective distances in existing biological ontology

Reusability and composability in process description maps: RAS-RAF-MEK-ERK signalling.

peer reviewedDetailed maps of the molecular basis of the disease are powerful tools for interpreting data and building predictive models. Modularity and composability are considered necessary network features for large-scale collaborative efforts to build comprehensive molecular descriptions of disease mechanisms. An effective way to create and manage large systems is to compose multiple subsystems. Composable network components could effectively harness the contributions of many individuals and enable teams to seamlessly assemble many individual components into comprehensive maps. We examine manually built versions of the RAS-RAF-MEK-ERK cascade from the Atlas of Cancer Signalling Network, PANTHER and Reactome databases and review them in terms of their reusability and composability for assembling new disease models. We identify design principles for managing complex systems that could make it easier for investigators to share and reuse network components. We demonstrate the main challenges including incompatible levels of detail and ambiguous representation of complexes and highlight the need to address these challenges

Algoritmos evolutivos para agrupar información biomédica en un número desconocido de grupos

Este artículo presenta el diseño e implementación de algoritmos evolutivos para resolver el problema de agrupamiento en un número desconocido de grupos. Se proponen operadores evolutivos simples adaptados al problema con el objetivo de mantener la búsqueda evolutiva tan simple como sea posible, para permitir a los métodos propuestos escalar y resolver problemas de gran dimensión. La evaluación experimental se realiza sobre un conjunto de instancias reales del problema, incluyendo un caso real de análisis y categorización de información biomédica del proyecto que propone construir un mapa de la enfermedad de Parkinson. Los principales resultados muestran que el enfoque evolutivo permite calcular soluciones con buenos niveles de compromiso y es capaz de manejar la complejidad de las instancias que involucran información biomédica.Sociedad Argentina de Informática e Investigación Operativ

Algoritmos evolutivos para agrupar información biomédica en un número desconocido de grupos

Este artículo presenta el diseño e implementación de algoritmos evolutivos para resolver el problema de agrupamiento en un número desconocido de grupos. Se proponen operadores evolutivos simples adaptados al problema con el objetivo de mantener la búsqueda evolutiva tan simple como sea posible, para permitir a los métodos propuestos escalar y resolver problemas de gran dimensión. La evaluación experimental se realiza sobre un conjunto de instancias reales del problema, incluyendo un caso real de análisis y categorización de información biomédica del proyecto que propone construir un mapa de la enfermedad de Parkinson. Los principales resultados muestran que el enfoque evolutivo permite calcular soluciones con buenos niveles de compromiso y es capaz de manejar la complejidad de las instancias que involucran información biomédica.Sociedad Argentina de Informática e Investigación Operativ