Dr. Martín José Lavecchia

Doctor en Química Investigador Adjunto, Carrera del Investigador Científico y Tecnológico, CONICET Profesor Adjunto de Fisicoquímica, Facultad de Ciencias Exactas, UNLP Head of the computer-aided drug design and cheminformatics line, Grupo de Química Computacional (GQC)

CEQUINOR, Centro de Química Inorgánica "Dr. Pedro J. Aymonino" (CONICET, UNLP, asociado a la CIC PBA) Departamento de Química, Facultad de Ciencias Exactas Universidad Nacional de La Plata Blvd. 120 1465, (1900) La Plata, Buenos Aires, Argentina

Email: lavecchia@quimica.unlp.edu.ar CEQUINOR profile: cequinor.conicet.gov.ar/martin-j-lavecchia CONICET profile: bicyt.conicet.gov.ar/fichas/p/martin-jose-lavecchia Google Scholar: scholar.google.com/citations?user=_rbPklcAAAAJ ORCID: 0000-0001-8678-4237

Research

My work is in theoretical and computational chemistry, with experience in molecular and quantum mechanics methods, molecular dynamics, calculation of molecular properties, artificial intelligence and scientific programming applied to organic and biological systems. My research lines cover the modelling of ligand and molecular target interactions and rational drug design.

I lead the development of computational tools such as NaturAr, a database of natural products from the region, and the Target Fisher platform, both aimed at supporting the discovery of therapeutic candidates.

Current topics:

  • Curation of chemical databases of natural and synthetic compounds from Argentina, and their use as training sets for machine learning models.
  • Consensus structure-based target prediction and virtual screening.
  • Ligand and target interaction profiling from molecular dynamics and MM/GBSA energies.
  • Chemical space exploration and generative approaches to compound design.
  • Development and maintenance of open web services and computing infrastructure for the research community.

Positions

  • 2022 to present: Investigador Adjunto, CONICET.
  • 2015 to 2022: Investigador Asistente, CONICET.
  • 2013 to 2015: Postdoctoral researcher, Instituto de Investigación en Biomedicina de Buenos Aires (IBioBA), CONICET, Partner Institute of the Max Planck Society.
  • 2013: PhD in Chemistry, Universidad Nacional de La Plata.

Teaching

  • Profesor Adjunto, Fisicoquímica, Facultad de Ciencias Exactas, UNLP.
  • Scientific programming for the sciences, Facultad de Ciencias Exactas, UNLP.

Supervision

Doctoral fellows and students

  • Juan Diego Guarimata
  • Estefania Montiel
  • Ignacio Aznar

Posdoctoral fellows

  • Leandro Martínez Heredia

**Thesis concluded***

  • Patricia A. Quispe, CONICET fellow, CEQUINOR. Co-supervisor.
  • Leandro Martínez Heredia, CONICET fellow, CEQUINOR and INIFTA. Co-supervisor.
  • Julián F. Fernández, Universidad de Buenos Aires. Co-supervisor of the doctoral thesis.

Software

Selected publications

  1. Martínez Heredia, L.; Quispe, P. A.; Fernández, J. F.; Lavecchia, M. J. NaturAr: a collaborative, open-source database of natural products from Argentinian biodiversity for drug discovery and bioprospecting. Journal of Chemical Information and Modeling 2025, 65 (4), 1889-1900. DOI: 10.1021/acs.jcim.4c01507
  2. Fernández, J. F.; Martínez Heredia, L.; Caracciolo, F. P.; ; Lavecchia, M. J. Target Fisher: a consensus structure-based target prediction tool, and its application in the discovery of selective MAOB inhibitors. Chemistry, a European Journal 2025, 31 (1). DOI: 10.1002/chem.202401838
  3. ; Lavecchia, M. J. A critical assessment of computer-aided approaches for identifying FAK inhibitors. *Kinases and Phosphatases* **2025**, 3 (4), 27. DOI: [10.3390/kinasesphosphatases3040027](https://doi.org/10.3390/kinasesphosphatases3040027)
  4. Coba-Males, M. A.; Lavecchia, M. J.; Alcívar-León, C. D.; Santamaría-Aguirre, J. Novel fluoroquinolones with possible antibacterial activity in Gram-negative resistant pathogens: in silico drug discovery. Molecules 2023, 28 (19), 6929. DOI: 10.3390/molecules28196929
  5. Guarimata, J. D.; Alcívar-León, C. D.; Lavecchia, M. J.; Poveda, A. Molecular docking for the development of alternative therapies against leishmaniasis. Chemistry Proceedings 2023, 14, 82. DOI: 10.3390/ecsoc-27-16050
  6. Fernández, J. F.; Lavecchia, M. J. Small molecule stabilization of non-native protein-protein interactions of SARS-CoV-2 N protein as a mechanism of action against COVID-19. Journal of Biomolecular Structure and Dynamics 2020. DOI: 10.1080/07391102.2020.1860828
  7. Balsa, L. M.; Quispe, P. A.; Baran, E. J.; Lavecchia, M. J.; León, I. E. In silico and in vitro analysis of FAK/MMP signaling axis inhibition by VO-clioquinol in 2D and 3D human osteosarcoma cancer cells. Metallomics 2020, 12 (12), 1931-1940. DOI: 10.1039/d0mt00176g
  8. Quispe, P. A.; Lavecchia, M. J.; León, I. E. On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies. Heliyon 2019, 5, e02238. DOI: 10.1016/j.heliyon.2019.e02238
  9. Lavecchia, M. J.; Puig de la Bellacasa, R.; Borrell, J. I.; Cavasotto, C. N. Investigating molecular dynamics-guided lead optimization of EGFR inhibitors. Bioorganic and Medicinal Chemistry 2016, 24 (4), 768-778. DOI: 10.1016/j.bmc.2015.12.046

Full list: Google Scholar and CONICET Digital.