The three eras: analog, digital and AI
Growing up across the analog, the digital and the AI worlds: a reflection on the vertigo, the risks and the opportunity of this new era, and on how it is changing the way we do research.
Computational drug discovery
New molecular therapies for people's health.
I design them with computational tools and artificial intelligence: peptides, vaccines and de novo drugs, combining molecular dynamics, virtual screening and generative AI. And I write about what that work means.
Image · MD simulation
Rkott, CC BY-SA 4.0 · WikimediaPeptide docking onto the transferrin receptor
Image · Structure
Ciar, CC BY-SA 3.0 · WikimediaElectrostatic surface
Image · De novo design
Rkott, CC BY-SA 4.0 · WikimediaAI-generated binder
Image · AlphaFold prediction
CC BY 4.0 · WikimediaFolding trajectory
Image · Structure
Rkott, CC BY-SA 4.0 · WikimediaResolved active site
Cell
Yamanaka-factor partial reprogramming reduces the aging-associated “mesenchymal drift” and rejuvenates the transcriptome of human cells and tissues.
2025-08-15 Nature MedicineRentosertib, the first AI-discovered and AI-designed drug, improves lung function in idiopathic pulmonary fibrosis (phase IIa trial).
2025-06-03 NEJMFirst personalized CRISPR therapy (“N-of-1”): a baby with a lethal metabolic disorder (CPS1 deficiency), treated with base editing.
2025-05-15 NEJMTwice-yearly lenacapavir injections achieve near-100% protection against HIV in women (PURPOSE 1 trial).
2024-07-24 NatureAlphaFold 3, DeepMind's AI model, predicts the joint structure of proteins with ligands, nucleic acids and ions, outperforming specialised docking tools.
2024-05-08Peer-reviewed publications
Repository · filter by area2026
Pore-level quantitative structure-activity relationship (QSAR) for water permeation rate in aquaporins
Galano-Frutos J.J., Bergamasco L., Vigo P., Morciano M., Fasano M., Pirolli D., Chiavazzo E., De Rosa M.C.
Biochimica et Biophysica Acta (BBA) - Biomembranes · 1868(3):184529
2026
Variant-dependent pharmacological rescue of phenylalanine hydroxylase supports a precision therapeutic strategy for phenylketonuria
Conde-Giménez M., Salillas S., Galiana-Cameo M., Martínez-Oliván J.E., Mahía A., Ledesma M., Galano-Frutos J.J., Maity R., Velázquez-Campoy A., Díaz-de-Villegas M.D., Hurtado-Guerrero R., Sancho J.
Biomedicine & Pharmacotherapy · 199:119371
Key PDF
2026
Zinc cofactor in human histone deacetylase 8: Requirement for function and opportunity for drug discovery
Garcia-Franco P.M., Falcó-Martí F.J., Jeblaoui H., Asencio del Rio M., Ortega-Alarcon D., Vega S., Galano-Frutos J.J., Abian O., Velazquez-Campoy A.
International Journal of Biological Macromolecules · 339:149851
2025
Design and synthesis of pyridopyrimidines targeting NEK6 kinase
Zardi P., Righino B., Pirolli D., Gramanzini M., Semeraro A., Galano-Frutos J.J., Königs A., Ðorđević L., Maggini M., Buttarelli M., Cappoli N., Romano V., De Donato M., Gallo D., Scambia G., De Rosa M.C.
Archives of Biochemistry and Biophysics · 768:110391
2025
ILVES: Accurate and efficient bond length and angle constraints in molecular dynamics
Galano-Frutos J.J., et al.
arXiv
2025
ILVES: Accurate and Efficient Bond Length and Angle Constraints in Molecular Dynamics
López-Villellas L., Mikkelsen C.C.K., Galano-Frutos J.J., Marco-Sola S., Alastruey-Benedé J., Ibáñez P., Echenique P., Moretó M., De Rosa M.C., García-Risueño P.
Journal of Chemical Theory and Computation · 21(18):8711-8719
Key PDF
2025
Mechanistic, in-silico and in vitro studies with nitrofurans reveal potent leishmanicidal activity and inhibition of trypanothione reductase
Andrés-Rodríguez J., González-Montero M.C., García-Fernández N., Galano-Frutos J.J., Rosa M.C.d., Ferreira P., Pérez-Pertejo M.Y., Reguera R.M., Balaña-Fouce R., García-Estrada C.
International Journal for Parasitology: Drugs and Drug Resistance · 28:100605
2025
ProteinLIPs: a web server for identifying highly polar and poorly packed interfaces in proteins
García-Cebollada H., López A., Angarica V.E., Galano-Frutos J.J., Sancho J.
Bioinformatics · 41(9)
Key PDF
2024
Association between missense variants of uncertain significance in the CHEK2 gene and hereditary breast cancer: a cosegregation and bioinformatics analysis
Alonso N., Menao S., Lastra R., Arruebo M., Bueso M.P., Pérez E., Murillo M.L., Álvarez M., Alonso A., Rebollar S., Cruellas M., Arribas D., Ramos M., Isla D., Galano-Frutos J.J., García-Cebollada H., Sancho J., Andrés R.
Frontiers in Genetics · 14
2024
Energy, water, and protein folding: A molecular dynamics‐based quantitative inventory of molecular interactions and forces that make proteins stable
Galano‐Frutos J.J., Sancho J.
Protein Science · 33(2)
Key PDF
2024
Functionality Determinants and Pore-level Quantitative Structure-Activity Relationship (QSAR) Approach for Water Permeation Rate in Aquaporins
Galano-Frutos J.J., et al.
arXiv
2024
L-Thyroxine and L-thyroxine-based antimicrobials against Streptococcus pneumoniae and other Gram-positive bacteria
Galano-Frutos J.J., Maity R., Iguarbe V., Aínsa J.A., Velázquez-Campoy A., Schaible U.E., Mamat U., Sancho J.
Heliyon · 10(7):e27982
2023
Accurate and efficient constrained molecular dynamics of polymers using Newton's method and special purpose code
López-Villellas L., Kjelgaard Mikkelsen C.C., Galano-Frutos J.J., Marco-Sola S., Alastruey-Benedé J., Ibáñez P., Moretó M., Sancho J., García-Risueño P.
Computer Physics Communications · 288:108742
2023
Calculation of Protein Folding Thermodynamics Using Molecular Dynamics Simulations
Galano-Frutos J.J., Nerín-Fonz F., Sancho J.
Journal of Chemical Information and Modeling · 63(24):7791-7806
Key PDF
2023
Calculation of Protein Folding Thermodynamics using Molecular Dynamics Simulations
Galano-Frutos J.J., Nerín-Fonz F., Sancho J.
bioRxiv
2023
Molecular Interactions and Forces that Make Proteins Stable: A Quantitative Inventory from Atomistic Molecular Dynamics Simulations
Galano-Frutos J.J., Sancho J.
bioRxiv
2022
A look at the face of the molten globule: Structural model of the Helicobacter pylori apoflavodoxin ensemble at acidic pH
Galano‐Frutos J.J., Torreblanca R., García‐Cebollada H., Sancho J.
Protein Science · 31(11)
2022
Accurate and efficient constrained molecular dynamics of polymers through Newton’s method and special purpose code
López-Villellas L., Mikkelsen C.C.K., Galano-Frutos J.J., Marco-Sola S., Alastruey-Benedé J., Ibáñez P., Moretó M., Sancho J., García-Risueño P.
bioRxiv
2022
Alchemical Design of Pharmacological Chaperones with Higher Affinity for Phenylalanine Hydroxylase
Conde-Giménez M., Galano-Frutos J.J., Galiana-Cameo M., Mahía A., Victor B.L., Salillas S., Velázquez-Campoy A., Brito R.M.M., Gálvez J.A., Díaz-de-Villegas M.D., Sancho J.
International Journal of Molecular Sciences · 23(9):4502
2022
PirePred: An Accurate Online Consensus Tool to Interpret Newborn Screening-Related Genetic Variants in Structural Context.
Galano-Frutos J.J., García-Cebollada H., López A., Rosell M., de la Cruz X., Fernández-Recio J., Sancho J.
The Journal of Molecular Diagnostics · 24(4):406-425
Key PDF
2021
Design, synthesis and structure-activity evaluation of novel 2-pyridone-based inhibitors of α-synuclein aggregation with potentially improved BBB permeability
Mahía A., Peña-Díaz S., Navarro S., José Galano-Frutos J., Pallarés I., Pujols J., Díaz-de-Villegas M.D., Gálvez J.A., Ventura S., Sancho J.
Bioorganic Chemistry · 117:105472
2021
Protein haploinsufficiency drivers identify MYBPC3 variants that cause hypertrophic cardiomyopathy
Suay-Corredera C., Pricolo M.R., Herrero-Galán E., Velázquez-Carreras D., Sánchez-Ortiz D., García-Giustiniani D., Delgado J., Galano-Frutos J.J., García-Cebollada H., Vilches S., Domínguez F., Molina M.S., Barriales-Villa R., Frisso G., Sancho J., Serrano L., García-Pavía P., Monserrat L., Alegre-Cebollada J.
Journal of Biological Chemistry · 297(1):100854
2021
Selective Targeting of Human and Animal Pathogens of the Helicobacter Genus by Flavodoxin Inhibitors: Efficacy, Synergy, Resistance and Mechanistic Studies
Salillas S., Galano-Frutos J.J., Mahía A., Maity R., Conde-Giménez M., Anoz-Carbonell E., Berlamont H., Velazquez-Campoy A., Touati E., Mamat U., Schaible U.E., Gálvez J.A., Díaz-de-Villegas M.D., Haesebrouck F., Aínsa J.A., Sancho J.
International Journal of Molecular Sciences · 22(18):10137
2020
Insights into immune evasion of human metapneumovirus: novel 180- and 111-nucleotide duplications within viral G gene throughout 2014-2017 seasons in Barcelona, Spain
Piñana M., Vila J., Maldonado C., Galano-Frutos J.J., Valls M., Sancho J., Nuvials F.X., Andrés C., Martín-Gómez M.T., Esperalba J., Codina M.G., Pumarola T., Antón A.
Journal of Clinical Virology · 132:104590
2020
New variant (Val597Ile) in transmembrane region of the TSH receptor with human chorionic gonadotropin hypersensitivity in familial gestational hyperthyroidism
Caron P., Broussaud S., Galano‐Frutos J.J., Sancho J., Savagner F.
Clinical Endocrinology · 93(3):339-345
Variants & disease DOI 10.1111/cen.14215
2020
Protein haploinsufficiency drivers identify MYBPC3 mutations that cause hypertrophic cardiomyopathy
Suay-Corredera C., Pricolo M.R., Herrero-Galán E., Velázquez-Carreras D., Sánchez-Ortiz D., García-Giustiniani D., Delgado J., Galano-Frutos J.J., García-Cebollada H., Vilches S., Domínguez F., Molina M.S., Barriales-Villa R., Frisso G., Sancho J., Serrano L., García-Pavía P., Monserrat L., Alegre-Cebollada J.
bioRxiv
2019
Accurate Calculation of Barnase and SNase Folding Energetics Using Short Molecular Dynamics Simulations and an Atomistic Model of the Unfolded Ensemble: Evaluation of Force Fields and Water Models
Galano-Frutos J.J., Sancho J.
Journal of Chemical Information and Modeling · 59(10):4350-4360
2019
Design, Synthesis, and Efficacy Testing of Nitroethylene- and 7-Nitrobenzoxadiazol-Based Flavodoxin Inhibitors against Helicobacter pylori Drug-Resistant Clinical Strains and in Helicobacter pylori-Infected Mice
Salillas S., Alías M., Michel V., Mahía A., Lucía A., Rodrigues L., Bueno J., Galano-Frutos J.J., De Reuse H., Velázquez-Campoy A., Carrodeguas J.A., Sostres C., Castillo J., Aínsa J.A., Díaz-de-Villegas M.D., Lanas Á., Touati E., Sancho J.
Journal of Medicinal Chemistry · 62(13):6102-6115
Drug design DOI 10.1021/acs.jmedchem.9b00355
Key Link
2019
Molecular dynamics simulations for genetic interpretation in protein coding regions: where we are, where to go and when
Galano-Frutos J.J., García-Cebollada H., Sancho J.
Briefings in Bioinformatics · 22(1):3-19
Key PDF
2019
Stereoselective synthesis and biological evaluation as inhibitors of hepatitis C virus RNA polymerase of GSK3082 analogues with structural diversity at the 5-position
Gálvez J.A., Clavería-Gimeno R., Galano-Frutos J.J., Sancho J., Velázquez-Campoy A., Abian O., Díaz-de-Villegas M.D.
European Journal of Medicinal Chemistry · 171:401-419
2018
A pyrene-inhibitor fluorescent probe with large Stokes shift for the staining of Aβ1–42, α-synuclein, and amylin amyloid fibrils as well as amyloid-containing Staphylococcus aureus biofilms
Mahía A., Conde-Giménez M., Salillas S., Pallarés I., Galano-Frutos J.J., Lasa Í., Ventura S., Díaz-de-Villegas M.D., Gálvez J.A., Sancho J.
Analytical and Bioanalytical Chemistry · 411(1):251-265
2017
Direct examination of the relevance for folding, binding and electron transfer of a conserved protein folding intermediate
Lamazares E., Vega S., Ferreira P., Medina M., Galano-Frutos J.J., Martínez-Júlvez M., Velázquez-Campoy A., Sancho J.
Physical Chemistry Chemical Physics · 19(29):19021-19031
2015
The mechanism of water/ion exchange at a protein surface: A weakly bound chloride in Helicobacter pylori apoflavodoxin
Galano-Frutos J.J., Carmen Morón M., Sancho J.
Physical Chemistry Chemical Physics · 17(43):28635-28646
2013
Antimicrobial susceptibility and resistance patterns among helicobacter pylori strains from the gambia, west africa
Secka O., Berg D.E., Antonio M., Corrah T., Tapgun M., Walton R., Thomas V., Galano J.J., Sancho J., Adegbola R.A., Thomas J.E.
Antimicrobial Agents and Chemotherapy · 57(3):1231-1237
2013
Improved flavodoxin inhibitors with potential therapeutic effects against Helicobacter pylori infection
Galano J.J., Alías M., Pérez R., Velázquez-Campoy A., Hoffman P.S., Sancho J.
Journal of Medicinal Chemistry · 56(15):6248-6258
Key PDF
2013
QSAR Models for Prediction of Binding and Inhibitory Properties of [(E)-2- R-vinyl]benzene Derivatives with Therapeutic Effects against Helicobacter pylori
Galano-Frutos J.J., et al.
Medicinal Chemistry · 04(01)
Computational methods DOI 10.4172/2161-0444.1000157