CV

Professional Summary

Tenured Professor at the Universidad de Málaga with expertise in structural bioinformatics, systems biology, and drug discovery. Strong track record in developing computational strategies for understanding disease mechanisms and drug action, with particular focus on protein structure-function relationships and network biology approaches.

Education

PhD in Molecular Biology, Universidad de Málaga, Spain (2007)
MSc in Advanced Studies in Biochemistry and Molecular Biology, Universidad de Málaga, Spain (2005)
BSc in Chemistry, Universidad de Málaga, Spain (2001)

Academic Positions

Professor (Profesor Titular), Universidad de Málaga (2021-present)
Associate Professor (Profesor Contratado Doctor), Universidad de Málaga (2021)
Assistant Professor (Profesor Ayudante Doctor), Universidad de Málaga (2020-2021)
Research Fellow, FEDER Andalucía Program, Universidad de Málaga (2020)
Visiting Professor (Profesor Sustituto Interino), Universidad de Málaga (2017-2020)
Senior Researcher, CIBERER, Carlos III Health Institute (2016-2017)
Marie Curie Research Fellow, University College London, UK (2014-2016)
Postdoctoral Researcher, Systems Microscopy Network of Excellence, Universidad de Málaga (2011-2014)
Postdoctoral Researcher, CIBERER, Carlos III Health Institute (2008-2011)

Research Interests

Protein language models and allosteric communication
Structural bioinformatics and protein modeling
Biological information theory and non-equilibrium thermodynamics
Systems biology and network medicine
Drug discovery and polypharmacology
Disease mechanisms and therapeutic targets
Computational chemistry and molecular simulation
Protein-drug interactions
Rare diseases and cancer biology

Research Highlights

30 peer-reviewed journal articles (ORCID-verified), plus 1 book chapter and 1 conference paper
H-index: 16, 791 total citations (Google Scholar)
Principal Investigator on 3 competitive research projects
Participated in 21 publicly funded research projects
Two international patents
Supervised 2 PhD theses and multiple master’s students

Selected Funding

Principal Investigator, Junta de Andalucía Línea 1 2026 — ALEPH: Allosteric Language Encoding — Protein Hierarchy (submitted April 2026, in review; up to €120,000, 30–36 months)
Principal Investigator, EU Marie Curie Fellowship (2014-2016)
Principal Investigator, FEDER Andalucía Project on breast cancer metastasis markers (2020-2022)
Co-Investigator, Multiple national and international grants in systems biology and rare diseases

Publications

Topological attention asymmetry in ESM-2 attention implicitly encodes the allosteric hierarchy of the adenosine A2A receptor

Moya-García A.A. (2026). "Topological attention asymmetry in ESM-2 attention implicitly encodes the allosteric hierarchy of the adenosine A2A receptor." bioRxiv.

Better understanding the phenotypic effects of drugs through shared targets in genetic disease networks

Díaz-Santiago E., Moya-García A.A., Pérez-García J., et al. (2024). "Better understanding the phenotypic effects of drugs through shared targets in genetic disease networks." Frontiers in Pharmacology. 15.

KinFams: De-Novo Classification of Protein Kinases Using CATH Functional Units

Adeyelu T., Bordin N., Waman V.P., et al. (2023). "KinFams: De-Novo Classification of Protein Kinases Using CATH Functional Units." Biomolecules. 13(2). 277.

Role of germline variants in the metastasis of breast carcinomas

Santonja Á., Moya-García A.A., Ribelles N., et al. (2022). "Role of germline variants in the metastasis of breast carcinomas." Oncotarget. 13(1). 843-862.

Identification of New Toxicity Mechanisms in Drug-Induced Liver Injury through Systems Pharmacology

Moya-García A.A., González-Jiménez A., Moreno F., Stephens C., Lucena M.I., Ranea J.A.G. (2022). "Identification of New Toxicity Mechanisms in Drug-Induced Liver Injury through Systems Pharmacology." Genes. 13(7). 1292.

Genes Involved in Immune Reinduction May Constitute Biomarkers of Response for Metastatic Melanoma Patients Treated with Targeted Therapy

Berciano-Guerrero M., Lavado-Valenzuela R., Moya A., et al. (2022). "Genes Involved in Immune Reinduction May Constitute Biomarkers of Response for Metastatic Melanoma Patients Treated with Targeted Therapy." Biomedicines. 10(2). 284.

Exploiting protein family and protein network data to identify novel drug targets for bladder cancer

Adeyelu T.T., Moya-Garcia A.A., Orengo C. (2022). "Exploiting protein family and protein network data to identify novel drug targets for bladder cancer." Oncotarget. 13(1). 105-117.

A course-based undergraduate research experience to illustrate the early stages of the drug discovery process

García‐Caballero M., Moya‐García A., Torres‐Vargas J.A., García‐Ponce Á.L., Rodríguez‐Quesada A. (2022). "A course-based undergraduate research experience to illustrate the early stages of the drug discovery process." Biochemistry and Molecular Biology Education. 50(5). 437-439.

Histamine, metabolic remodelling and angiogenesis: A systems level approach†

Moya-García A.A., Pino-Ángeles A., Sánchez-Jiménez F., Urdiales J.L., Medina M.Á. (2021). "Histamine, metabolic remodelling and angiogenesis: A systems level approach†." Biomolecules. 11(3). 415.

A CATH domain functional family based approach to identify putative cancer driver genes and driver mutations

Ashford P., Pang C.S.M., Moya-García A.A., Adeyelu T., Orengo C.A. (2019). "A CATH domain functional family based approach to identify putative cancer driver genes and driver mutations." Scientific Reports. 9(1).

Unique signalling connectivity of FGFR3-TACC3 oncoprotein revealed by quantitative phosphoproteomics and differential network analysis

Lombardi B., Ashford P., Moya-Garcia A.A., et al. (2017). "Unique signalling connectivity of FGFR3-TACC3 oncoprotein revealed by quantitative phosphoproteomics and differential network analysis." Oncotarget. 8(61). 102898-102911.

Structural and Functional View of Polypharmacology

Moya-García A., Adeyelu T., Kruger F.A., et al. (2017). "Structural and Functional View of Polypharmacology." Scientific Reports. 7(1).

Exploring the interactions of the RAS family in the human protein network and their potential implications in RAS-directed therapies

Bueno A., Morilla I., Diez D., Moya-Garcia A.A., Lozano J., Ranea J.A. (2016). "Exploring the interactions of the RAS family in the human protein network and their potential implications in RAS-directed therapies." Oncotarget. 7(46). 75810-75826.

Biocomputational resources useful for drug discovery against compartmentalized targets

Sanchez-Jimenez F., Reyes-Palomares A., Moya-Garcia A., Ranea J., Medina M. (2014). "Biocomputational resources useful for drug discovery against compartmentalized targets." Current Pharmaceutical Design. 20(2). 293-300.

Aminooxy analog of histamine is an efficient inhibitor of mammalian l-histidine decarboxylase: Combined in silico and experimental evidence

Castro-Oropeza R., Pino-Ángeles A., Khomutov M.A., et al. (2014). "Aminooxy analog of histamine is an efficient inhibitor of mammalian l-histidine decarboxylase: Combined in silico and experimental evidence." Amino Acids. 46(3). 621-631.

Insights into polypharmacology from drug-domain associations

Moya-García A.A., Ranea J.A.G. (2013). "Insights into polypharmacology from drug-domain associations." Bioinformatics. 29(16). 1934-1937.

Bicyclic derivatives of L-idonojirimycin as pharmacological chaperones for neuronopathic forms of Gaucher disease

Alfonso P., Andreu V., Pino‐Angeles A., et al. (2013). "Bicyclic derivatives of L-idonojirimycin as pharmacological chaperones for neuronopathic forms of Gaucher disease." ChemBioChem. 14(8). 943-949.

Structural perspective on the direct inhibition mechanism of EGCG on mammalian histidine decarboxylase and DOPA decarboxylase

Ruiz-Pérez M.V., Pino-Ángeles A., Medina M.A., Sánchez-Jiménez F., Moya-García A.A. (2012). "Structural perspective on the direct inhibition mechanism of EGCG on mammalian histidine decarboxylase and DOPA decarboxylase." Journal of Chemical Information and Modeling. 52(1). 113-119.

The function of histamine receptor H4R in the brain revealed by interaction partners

Moya-Garcia A.A. (2011). "The function of histamine receptor H4R in the brain revealed by interaction partners." Frontiers in Bioscience. S3(3). 1058-1066.

Enzymology in histamine biogenesis

Pino-Ángeles A., Moya-García A.A., Medina M.Á., Sánchez-Jiménez F. (2011). "Enzymology in histamine biogenesis." Biomedical Aspects of Histamine. 33-57.

Analysis of mammalian histidine decarboxylase dimerization interface reveals an electrostatic hotspot important for catalytic site topology and function

Moya-García A.A., Rodríguez-Agudo D., Hayashi H., Medina M.A., Urdiales J.L., Sánchez-Jiménez F. (2011). "Analysis of mammalian histidine decarboxylase dimerization interface reveals an electrostatic hotspot important for catalytic site topology and function." Journal of Chemical Theory and Computation. 7(6). 1935-1942.

Substrate uptake and protein stability relationship in mammalian histidine decarboxylase

Pino‐Ángeles A., Morreale A., Negri A., Sánchez‐Jiménez F., Moya‐García A.A. (2010). "Substrate uptake and protein stability relationship in mammalian histidine decarboxylase." Proteins: Structure, Function, and Bioinformatics. 78(1). 154-161.

Molecular characterization of five patients with homocystinuria due to severe methylenetetrahydrofolate reductase deficiency

Urreizti R., Moya‐García A., Pino‐Ángeles A., et al. (2010). "Molecular characterization of five patients with homocystinuria due to severe methylenetetrahydrofolate reductase deficiency." Clinical Genetics. 78(5). 441-448.

Digitalis purpurea P5βR2, encoding steroid 5β-reductase, is a novel defense-related gene involved in cardenolide biosynthesis

Pérez‐Bermúdez P., Moya García A.A., Tuñón I., Gavidia I. (2010). "Digitalis purpurea P5βR2, encoding steroid 5β-reductase, is a novel defense-related gene involved in cardenolide biosynthesis." New Phytologist. 185(3). 687-700.

Structural features of mammalian histidine decarboxylase reveal the basis for specific inhibition

Moya‐García A., Pino‐Ángeles A., Gil‐Redondo R., Morreale A., Sánchez‐Jiménez F. (2009). "Structural features of mammalian histidine decarboxylase reveal the basis for specific inhibition." British Journal of Pharmacology. 157(1). 4-13.

Molecular modeling and site-directed mutagenesis reveal essential residues for catalysis in a prokaryote-type aspartate aminotransferase

de la Torre F., Moya-García A.A., Suárez M., et al. (2009). "Molecular modeling and site-directed mutagenesis reveal essential residues for catalysis in a prokaryote-type aspartate aminotransferase." Plant Physiology. 149(4). 1648-1660.

Study by optical spectroscopy and molecular dynamics of the interaction of acridine-spermine conjugate with DNA

Sánchez-Carrasco S., Delcros J., Moya-García A., Sánchez-Jiménez F., Ramírez F. (2008). "Study by optical spectroscopy and molecular dynamics of the interaction of acridine-spermine conjugate with DNA." Biophysical Chemistry. 133(1-3). 54-65.

Analysis of the decarboxylation step in mammalian histidine decarboxylase. A computational study

Moya-García A.A., Ruiz-Pernía J., Martí S., Sánchez-Jiménez F., Tuñón I. (2008). "Analysis of the decarboxylation step in mammalian histidine decarboxylase. A computational study." Journal of Biological Chemistry. 283(18). 12393-12401.

AMMO-Prot: amine system project 3D-model finder

Navas-Delgado I., Montañez R., Pino-Ángeles A., et al. (2008). "AMMO-Prot: amine system project 3D-model finder." BMC Bioinformatics. 9(S4).

New structural insights to help in the search for selective inhibitors of mammalian pyridoxal 5′-phosphate-dependent histidine decarboxylase

Sánchez-Jiménez F., Moya-García A.A., Pino-Ángeles A. (2006). "New structural insights to help in the search for selective inhibitors of mammalian pyridoxal 5′-phosphate-dependent histidine decarboxylase." Inflammation Research. 55(S1). S55-S56.

Mammalian histidine decarboxylase: from structure to function

Moya-Garcia A.A., Medina M.Á., Sánchez-Jiménez F. (2005). "Mammalian histidine decarboxylase: from structure to function." BioEssays. 27(1). 57-63.

Mapping of catalytically important residues in the rat L-histidine decarboxylase enzyme using bioinformatic and site-directed mutagenesis approaches

FLEMING J.V., SÁNCHEZ-JIMÉNEZ F., MOYA-GARCÍA A.A., LANGLOIS M.R., WANG T.C. (2004). "Mapping of catalytically important residues in the rat L-histidine decarboxylase enzyme using bioinformatic and site-directed mutagenesis approaches." Biochemical Journal. 379(2). 253-261.

Local changes in the catalytic site of mammalian histidine decarboxylase can affect its global conformation and stability

Rodríguez‐Caso C., Rodríguez‐Agudo D., Moya‐García A.A., et al. (2003). "Local changes in the catalytic site of mammalian histidine decarboxylase can affect its global conformation and stability." European Journal of Biochemistry. 270(21). 4376-4387.

Service and leadership

Reviewer for journals including Nucleic Acids Research, PLoS Computational Biology, Journal of Physical Chemistry
External Expert for COST Actions evaluation (2014-2024)
Member of Management Committee, COST Action on Histamine Receptor Research
Member of Spanish Society for Biochemistry and Molecular Biology
Member of Spanish Systems Biology Network

Aurelio Moya García

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