Mc. Sc. Joel Ricci López

Ph.D. Student - AguilaLab Team

  • Center for Scientific Research and Higher Education of Ensenada (CICESE)
  • Centre for Nanoscience and Nanotechnology (CNyN), UNAM.

Thesis title: “Virtual screening using machine learning techniques and ensemble docking-based molecular descriptors”

Brief Synopsis of Research:

We aim to test and design a structure-based virtual screening pipeline, combing target molecular dynamics simulation in mixed solvents, conformational selection, ensemble-based docking, and machine learning techniques.


  • Ricci-López, J., Vidal-Limon, A., Zuñiga, M., Jimenez, V. A., Alderete, J. B., Brizuela, C. A., & Aguila, S. (2019). Molecular modeling simulation studies reveal new potential inhibitors against HPV E6 protein. PLOS ONE, 14(3), e0213028.
  • Ricci-Lopez, J., Aguila, S. A., Gilson, M. K., & Brizuela, C. A. (2021). Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning. Journal of Chemical Information and Modeling, 61(11), 5362–5376.