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Publications in Indexed Journals

[14] Global and Local Interpretable Machine Learning Allow Early Prediction of Unscheduled Hospital Readmission. Machine Learning and Knowledge Extraction. 2024, 6, 1653-1669. Ruiz de San Martín, R; Morales-Hernández, C; Barberá, C; Martínez-Cortés, C; Banegas-Luna, AJ; Segura-Méndez, FJ; Pérez-Sánchez, H; Morales-Moreno, I; Hernández-Morante, JJ.

[13] ANTIAGE-DB: A Database and Server for the Prediction of Anti-Aging Compounds Targeting Elastase, Hyaluronidase, and Tyrosinase. Antioxidants. 2022, 11(11), 2268. Papaemmanouil, CD; Peña-García, J; Banegas-Luna, AJ; Kostagianni, AD; Gerothanassis, IP; Pérez-Sánchez, H; Tzakos, AG.

[12] Computational Study of Asian Propolis Compounds as PotentialAnti-Type 2 Diabetes Mellitus Agents by Using Inverse VirtualScreening with the DIA-DB Web Server, Tanimoto SimilarityAnalysis, and Molecular Dynamic Simulation. Molecules. 2022, 27, 3972. Syaifie, PH; Harisna, AH; Nasution, MAF; Arda, AG; Nugroho, DW; Jauhar, MM; Mardliyati, E; Maulana, NN; Rochman, NT; Noviyanto, A; Banegas-Luna, AJ; Pérez-Sánchez, H.

[11] Computation Screening of Multi-Target Antidiabetic Propertiesof Phytochemicals in Common Edible Mediterranean Plants. Plants. 2022, 11, 1637. Goulas, V; Banegas-Luna, AJ; Constantinou, A; Pérez-Sánchez, H; Barbouti, A.

[10] African derived phytocompounds may interfere with SARS-CoV-2 RNA capping machinery via inhibition of 2'-O-ribose methyltransferase: An in silico perspective. Journal of Molecular Structure. 2022, 1262. Gyebi, GA; Ogunyemi, OM; Adefolalu, AA; Rodríguez-Martínez, A; López-Pastor, JF; Banegas-Luna, AJ; Pérez-Sánchez, H; Adegunloye, AP; Ogunro, OB; Afolabi, SO.

[9] Identification of Kukoamine A, Zeaxanthin and Clexane as New Furin Inhibitors. International Journal of Molecular Sciences. 2022, 23, 2796. Zaragoza-Huesca, D; Martínez-Cortés, C; Banegas-Luna, AJ; Pérez-Garrido, A; Vegara-Meseguer, JM; Peñas-Martínez, J; Rodenas, MC; Espín, S; Pérez-Sánchez, H; Martínez-Martínez, I.

[8] Application advances of deep learning methods for de novo drug design and molecular dynamics simulation. WIREs Computational Molecular Science. 2021, e1581. Bai, Q; Liu, S; Tian, Y;  Xu, T; Banegas-Luna, AJ; Pérez-Sánchez, H; Huang, J; Liu, H; Yao, X.

[7] WADDAICA: A webserver for aiding protein drug design by artificial intelligence and classical algorithm. Computational and Structural Biotechnology Journal. 2021, 19: 3573-3579. Bai, Q; Ma, J; Liu, S; Xu, T; Banegas-Luna, AJ; Pérez-Sánchez, H; Tian, Y; Huang, J; Liu, H; Yao, X.

[6] Towards the Interpretabilty of Machine Learning Predictions for Medical Applications Targeting Personalised Therapies: A Cancer Case Survey. International Journal of Molecular Sciences. 2021, 22(9): 4394. Banegas-Luna, AJ; Peña-García, J; Iftene, A; Guadagni, F; Ferroni, P; Scarpato, N; Zanzotto, FM; Bueno-Crespo, A; Pérez-Sánchez, H.

[5] Evaluation of the Anti-Diabetic Activity of Some Common Herbs and Spices: Providing New Insights with Inverse Virtual Screening. Molecules. 2019, 24(22): 4030. Pereira, A.S.P.; Banegas-Luna, AJ; Peña-García, J; Pérez-Sánchez, H; Apostolides, Z.

[4] Labelling IL-18 with alkaloids: towards the use of cytokines as carrier molecules in chemotherapy. Theoretical Chemistry Accounts. 2019, 138:94. Banegas-Luna, AJ; Peña-García, J; Contreras-García J; Pérez-Sánchez, H; Cerón-Carrasco, JP.

[3] BRUSELAS: HPC generic and customizable software achitecture for 3D ligand-based virtual screening of large molecular databases. Journal of Chemical Information and Modeling. 2019, 59(6): 2805-2817. Banegas-Luna, AJ; Cerón-Carrasco, JP; Puertas-Martín, S; Pérez-Sánchez, H.

[2] A Review of Ligand-Based Virtual Screening Web Tools and Screening Algorithms on Large Molecular Databases in the Age of Big Data. Future Medicinal Chemistry. 2018, 10(22): 2641-2658. Banegas-Luna, AJ; Cerón-Carrasco, JP; Pérez-Sánchez, H.

[1] Advances in Distributed Computing with Modern Drug Discovery. Expert Opinion on Drug Discovery. 2018, 14(1): 9-22. Banegas-Luna, AJ; Imbernón-Tudela, B; Llanes Castro, A; Pérez-Garrido, A; Cerón-Carrasco, JP; Gesing, S; Merelli, I; D'Agostino, D; Pérez-Sánchez, H.

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Publications in Non-Indexed Journals

[5] Quo Vadis artificial intelligence and personalized medicine? Future Drug Discovery. 2021, online. Banegas-Luna, AJ; Carmena-Bargueño, M; Pérez-Sánchez, H.

[4] Is high performance computing a requirement for novel drug discovery and how will this impact academic efforts?. Expert Opinion on Drug Discovery. 2020, online. Puertas-Martín, S; Banegas-Luna, AJ; Paredes-Ramos, M; Redondo, Juana L; Ortigosa, Pilar M; Brovarets, OO; Pérez-Sánchez, H.

[3] Advanced Computational Drug Discovery Tools through User Friendly Web Servers. Pharma Focus Asia. 2020, 38: 30-33. Banegas-Luna, AJ; Paredes-Ramos, M; Moreno, M; Vegara-Meseguer, JM; Pérez-Sánchez, H.

​[2] Application of Computational Drug Discovery Techniques for Designing New Drugs against Zika Virus. Drug Designing: Open Access. 2017, 5(2). Cerón-Carrasco, JP; Coronado-Parra, T; Imbernón-Tudela, B; Banegas-Luna, AJ; Ghasemi, F; Vergara-Meseguer, JM; Luque, I; Silkander Azam, S; Traedal-Henden, S; Pérez-Sánchez, H.

[1] ZincFetcher: a tool for easy compound filtering from ZINC database. 4th International Work-Conference on Bioinformatics and Biomedical Engineering, IWBBIO 2016. Peña-García, J; Pérez-Garrido, A; Muñoz, A; den-Haan, H; Cerón-Carrasco, JP; Banegas-Luna, AJ; Soto, J; Mrozek, D; Thapa, A; Pérez-Sánchez, H.

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National and International Conferences

[3] Evaluation of pre-trained CNN models for 2D image-based drug discovery. In: 4th International Workshop on Artificial intelligence and machine learning for Emerging Topics (ALLEGET) Conference 2024. Ljubljana (Slovenia); 17th-20th June 2024.

[2] Accelerating the search of potential drugs with HPC and make it accessible from the web. In: IV Congreso Nacional de Jóvenes Investigadores en Biomedicina. Granada (Spain); 4th-6th November 2020.

[1] BRUSELAS: A HPC based software architecture for drug discovery on large molecular databases. In: Digital Infrastructures for Research. Brussels (Belgium); 30th November-1st December 2017.

16th June 2017.

Other Scientific Talks

[7] General purpose accelerated interpretable machine learning on the cloud with SIBILA and its application to personalised medicine and drug discovery . In: XIII Seminario de Invierno CAPAP-H. Almería (Spain); 1st-3rd February 2023.

[6] SIBILA: A novel software tool for the prediction of chemical activity based on interpretable artificial intelligence. In: II Symposium on Chemical and Physical Sciences for Young Researchers. Murcia (Spain); 23rd-24th March 2022.

[5] Making computational chemistry based drug discovery accessible via web and improving its performance with HPC. In: I Symposium on Chemical and Physical Sciences for Young Researchers. Murcia (Spain); 22nd-23rd October 2020.

[4] Búsqueda de nuevos fármacos para terapias de cáncer de colon con virtual screening. In: V Jornadas de Investigación y Doctorado: Ciencia sin Fronteras (EIDUCAM). Murcia (Spain); 31st May 2019.

[3] BRUSELAS: Evaluación de una arquitectura software HPC para filtrado virtual 3D. In: IV Jornadas de Investigación y Doctorado: Women in Science (EIDUCAM). Murcia (Spain); 18th May 2018.

[2] BRUSELAS: una arquitectura software de filtrado virtual basado en ligandos genérica, modular y parametrizable. In: III Jornadas de Investigación y Doctorado: Reconocimiento de los doctores en el mercado laboral (EIDUCAM). Murcia (Spain); 16th June 2017.

[1] Desarrollo de una arquitectura software de cribado virtual basado en ligandos en una base de datos de antidiabéticos utilizando técnicas Big Data. In: II Jornadas de Investigación y Doctorado: Doctorado Industrial (EIDUCAM). Murcia (Spain); 24th June 2016.

Invited Talks

[6] Targeted Therapy for Advanced Colorectal Cancer Patients. In: Instituto Murciano de Investigación Biosanitaria (IMIB). Online; 26th May 2022.

[5] Interpretable machine learning on high-performance computing architectures: application to personalized medicine and drug discovery. In: Analytical Techniques: Innovation and Challenges. Online Webinar; 23rd March 2022.

[4] Aplicación de la inteligencia artificial a la medicina personalizada; proyecto REVERT H2020. In: Métodos computacionales para el descubrimiento de fármacos. Online Webinar; 5th November 2020.

[3] Presentación sobre el uso de la plataforma NLHPC en las líneas de investigación del grupo BIO-HPC. In: I Encuentro Científicos Usuarios HPC. Online; 14th October 2020.

[2] Development and application of structural bioinformatics methods in drug discovery on high performance computing architectures. In: CompBioMed All Hands Meeting. Online; 16th-17th June 2020.

[1] BRUSELAS. A novel HPC based software architecture for 3D virtual screening. In: Vrije Universiteit Brussel. Brussels (Belgium); 26th June 2018.

Peer Reviewer Activity

  • Expert Systems with Applications [4]

  • Machine Learning with Applications [1]

  • International Journal of High Performance Computing Applications [1]

  • International Journal of Molecular Sciences [1]

Scientific Commitees

  • 17th International Conference on Biomedical Electronics and Devices (BIODEVICES / BIOSTEC). 2024

  • 2nd World Conference on eXplainable Artificial Intelligence (xAI). 2024

  • X Jornadas de Investigación y Doctorado (UCAM). 2024

  • 11th Iberian Conference on Pattern Recognition and Image Analysis (IbPRIA). 2023

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