Computational Intelligence for Drug Discovery in Biomedicine

The development of medications is a highly complex and costly process, considered one of the most challenging within the industrial sphere. Bringing a medication to market involves, on average, an investment of $2 billion and a period of between 12 and 14 years, with a high failure rate (around 90%).

Therefore, it is necessary to develop and employ strategies to streamline this process, such as cheminformatics, drug repositioning, and artificial intelligence.

The goal of the Computational Intelligence Group for Drug Development in Biomedicine is to apply various computational strategies for both the identification and optimization of new drugs, as well as to study drug-like properties.

From the outset, we have sought to integrate technology and science to advance the drug development process, which ultimately led us to found a spin-off, AItenea Biotech, which applies the power of AI and Chemistry to help accelerate the development process of new molecules.

AItenea

Staff Scientists
Nuria Eugenia Campillo Martin

Postdoctorals
María Eugenia Ulzurrun de Asansa Vega

Ponzoni, I., Páez Prosper, J. A., & Campillo, N. E [2023]. Explainable artificial intelligence: A taxonomy and guidelines for its application to drug discovery. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2023, e1681.

Martínez, M. J., Naveiro, R., Soto, A. J., Talavante, P., Kim Lee, S. H., Gómez Arrayas, R., Campillo, N.E (...) Bernabei, M. & Ponzoni, I. [2023]. Design of new dispersants using machine learning and visual analytics. Polymers, 15(5), 1324.

Garcia-Rubia, A., Lasala, F., Ginex, T., Morales-Tenorio, M., Olal, C., Heung, M., Oquist, P., Galindo, I., Cuesta-Geijo, M., Casasnovas, J. M., Campillo, N. E.; Canales, Á., Alonso, C., Martínez, A., Muñoz-Fontela, C., Delgado, R., Gil, C. [2023]. N'-Phenylacetohydrazide derivatives as potent Ebola virus entry inhibitors with an improved pharmacokinetic profile. J Med Chem 2023, 66, 5465-5483.

Del Hoyo, D.; Salinas, M.; Lomas, A., Ulzurrun, E.; Campillo, N. E.; Sorzano, C. O. [2023]. Scipion-Chem: An Open Platform for Virtual Drug Screening. J Chem Inf Mod 2023, 63(24), 7873-7885.

Suigo, L., Margolin, W., Ulzurrun, E., Hrast Rambaher, M., Zanotto, C., Sebastián-Pérez, V., Campillo, N.E & Valoti, E [2023]. Benzodioxane–Benzamides as FtsZ Inhibitors: Effects of Linker’s Functionalization on gram-Positive Antimicrobial Activity.Antibiotics 2023, 12(12), 1712

Naveiro Flores, R., Martínez, M. J., Soto, A. J., Ponzoni, I., Ríos-Insua, D., & Campillo, N. E. [2023]. Deep learning for novel drug development (Chapter 10) 2023. Editor(s): Kunal Roy. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development, Academic Press.

González-Naranjo, P., Pérez, C., González-Sánchez, M., Gironda-Martínez, A., Ulzurrun, E., Bartolomé, F., Rubio-Fernández, M., Martín-Requro, A., Campillo, NE., Páez, J.A. [2022]. Multitarget drugs as potential therapeutic agents for alzheimer's disease. A new family of 5-substituted indazole derivatives as cholinergic and BACE1 inhibitors. J Enzyme Inhib Med Chem 2022, 37(1):2348-2356

Gallego, V.; Naveiro, R.; Roca, C.; Rios-Insua, D.; Campillo NE [2022]. AI in drug development: a multidisciplinary perspective. Molecular Diversity, 2021, 25:1461–1479

Sabando, M. V. Soto, A. J. Roca, C. Requena-Triguero, C. Campillo, NE. Páez, J. A. Ponzoni, I. [2022]. Multitask Deep Neural Networks for Ames Mutagenicity Prediction, J Chem Inf Model, 2022, 62 (24), 6352-6251

All Publications

Artificial Intelligence in Sustainable Development Goals (EU264670_13). HORIZON-MSCA-2022-COFUND-01 (European Commission). EUROPEAID. 01/01/2024-31/12/2028. PI-CIB: Dr. Nuria E. Campillo.

De novo design through AI and synthesis of modulators of protein-protein interaction targeting NCS-1 (PID2022-137331OB-C33). 09-2023 To: 08-2026. PI: Dr. Nuria E. Campillo (Knowledge Generation Projects 2022 Coordinated Research Type).

Development of an artificial intelligence-based framework to accelerate drug development (TED2021-129970B-C21). AEI, Strategic Projects oriented to ecological and digital transition 2021. 12-2022/11-2024. PI: Dr. Nuria E. Campillo.

Development of theoretical models to identify allosteric sites. R&D Contract AItenea Biotech. 01/11/2023_01/05/2024. PI: Dr. Nuria E. Campillo.

CSIC Global Health Platform (PTI Global Health). WP4 (Mutations), WP9 (Antivirals), and WP11 (Integration). European Commission - NextGenerationEU (EU Regulation 2020/2094). 2021-2023. Coordinators: Drs. Margarita del Val and Iñaki Comas.

Modulation of the cannabinoid receptor CB2 as a new therapeutic strategy to protect against Tau-induced neurodegeneration. Tatiana Pérez de Guzmán El Bueno Foundation. 2021-2023. PI: Dr. Isabel Lastres.

Combination of computational, biological, and synthetic strategies with application to drug development (RTI2018-096100B-100). MINECO, RETOS Program. 1-2019/9-2022. PI: Dr. Nuria E. Campillo.

divulgacion

Group Leader/s

Nuria Eugenia Campillo Martin

intro

Research lines

De novo design through AI and synthesis of modulators of protein-protein interaction

Development of multi-target drugs as a potential treatment for Alzheimer's diseaselzheimer

Members

Selected Publications