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Portugal

USD 45 /hr

Computational Drug Discovery Scientist | SBDD & Molecular Modeling

Profile Summary

PhD computational chemist specializing in structure-based drug discovery and molecular modeling. Published first-author research in ACS Omega (2025) on nanomolar SARS-CoV-2 inhibitor discovery through virtual screening and experimental validation. Core Expertise: Molecular docking (Schrödinger, MOE, AutoDock, PLANTS) Molecular dynamics simulations (GROMACS, Desmond) Virtual screening and hit identification ADME prediction and drug-likeness assessment SAR analysis and lead optimization support Python-based cheminformatics (RDKit) Services: Molecular docking studies, virtual screening campaigns, MD simulations, binding affinity prediction, ADME/toxicity analysis, computational chemistry consulting for drug discovery projects. Experienced with protein-ligand systems, hit-to-lead optimization, and translating computational predictions into actionable insights. Fast turnaround, detailed analysis, publication-quality deliverables. 5 first-author publications | ORCID: xxxxxxxxxxxxxxxxxxx

Subject Matter Expertise

• ☆ Chemoinformatics
• ☆ Python
• ☆ Drug Discovery
• ☆ Drug Target Identification
• ☆ Hit-to-Lead & Lead Optimization
• ☆ Medicinal Chemistry
• ☆ Drug Design
• ☆ Structure-Activity Relationship (SAR) Studies
• ☆ Drug Development
• ☆ Small Molecule Drug Development
• ☆ Preclinical Research
• ☆ In vitro Preclinical Toxciology

Services

• Writing
• Research
• Data & AI
• Product Development

Writing Medical Writing

Research Scientific and Technical Research

Data & AI Data Visualization

Product Development Quality Assurance & Control (QA/QC)

Work Experience

Trainee

Bial (Portugal)

January 2020 - January 2021

Education

Doctoral Degree in Biomedical Sciences (Abel Salazar Biomedical Sciences Institute)

Universidade do Porto

February 2021 - February 2025

Post-Graduate Degree in Bioinformatics and Computational Biology (Faculty of Sciences)

University of Porto

October 2020 - July 2022

Master's Degree (Faculty of Pharmacy)

University of Porto

September 2013 - November 2018

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Luís Queirós-Reis, Mari Kaarbo̷, Huda Al-Baldawi, Rui Alvites, Ana Colette Maurício, Andrea Brancale, Marcella Bassetto, João R. Mesquita (2025). In Silico Discovery of a Novel Antiviral Scaffold for SARS-CoV-2 Targeting the Spike Glycoprotein through the Fatty Acid Binding Pocket . ACS Omega.

Disrupting SARS-CoV-2 Spike Protein Activity: A Virtual Screening and Binding Assay Study @article { author = {Queirós-Reis, Luís and Alvites, Rui and Maurício, Ana Colette and Brancale, Andrea and Bassetto, Marcella and Mesquita, João R.}, title = {Disrupting SARS-CoV-2 Spike Protein Activity: A Virtual Screening and Binding Assay Study}, journal = {International Journal of Molecular Sciences}, volume = {26}, number = {1}, pages = {151}, year = {2024}, month = {dec}, url = {https://doi.org/10.3390/ijms26010151}, doi = {10.3390/ijms26010151} } . International Journal of Molecular Sciences.

Genomic characterization and cross-species transmission potential of hedgehog coronavirus @article { author = {Cruz, Andreia V.S. and Santos-Silva, Sérgio and Queirós-Reis, Luís and Rodrigues, Clarisse and Soeiro, Vanessa and Tarlinton, Rachael E. and Mesquita, João R.}, title = {Genomic characterization and cross-species transmission potential of hedgehog coronavirus}, journal = {One Health}, volume = {19}, pages = {100940}, year = {2024}, month = {dec}, url = {https://doi.org/10.1016/j.onehlt.2024.100940}, doi = {10.1016/j.onehlt.2024.100940} } . One Health.

Andreia V.S. Cruz, Sérgio Santos-Silva, Luís Queirós-Reis, Clarisse Rodrigues, Vanessa Soeiro, Rachael E. Tarlinton, João R. Mesquita (2024). Genomic characterization and cross-species transmission potential of hedgehog coronavirus . One Health.

Cruz, A.V.S., Santos-Silva, S., Queirós-Reis, L., Rodrigues, C., Soeiro, V., Tarlinton, R.E., Mesquita, J.R.(2024). Genomic characterization and cross-species transmission potential of hedgehog coronavirus . One Health. 19.

Luís Queirós-Reis, João R. Mesquita, Andrea Brancale, Marcella Bassetto (2023). Exploring the Fatty Acid Binding Pocket in the SARS-CoV-2 Spike Protein – Confirmed and Potential Ligands . Journal of Chemical Information and Modeling.

Exploring the Fatty Acid Binding Pocket in the SARS-CoV-2 Spike Protein – Confirmed and Potential Ligands @article { author = {Luís Queirós-Reis and João R. Mesquita and Andrea Brancale and Marcella Bassetto}, title = {Exploring the Fatty Acid Binding Pocket in the SARS-CoV-2 Spike Protein – Confirmed and Potential Ligands}, journal = {Journal of Chemical Information and Modeling}, year = {2023}, month = {dec}, url = {https://doi.org/10.1021/acs.jcim.3c00803}, doi = {10.1021/acs.jcim.3c00803} } . Journal of Chemical Information and Modeling.

Queirós-Reis, L., Mesquita, J.R., Brancale, A., Bassetto, M.(2023). Exploring the Fatty Acid Binding Pocket in the SARS-CoV-2 Spike Protein - Confirmed and Potential Ligands . Journal of Chemical Information and Modeling. 63. (23). p. 7282-7298.

De Novo Assembly of the Dirofilaria immitis Genome by Long-Read Nanopore-Based Sequencing Technology on an Adult Worm from a Canine Cardiopulmonary Dirofilariosis Case @article { author = {Sónia Gomes-de-Sá and Patrícia Barradas and Luís Queirós-Reis and Isabel M. Matas and Irina Amorim and Luís Cardoso and Antonio Muñoz-Mérida and João R. Mesquita}, title = {De Novo Assembly of the Dirofilaria immitis Genome by Long-Read Nanopore-Based Sequencing Technology on an Adult Worm from a Canine Cardiopulmonary Dirofilariosis Case}, journal = {Animals}, year = {2022}, month = {may}, url = {https://doi.org/10.3390/ani12111342}, doi = {10.3390/ani12111342} } . Animals.

Sónia Gomes-de-Sá, Patrícia Barradas, Luís Queirós-Reis, Isabel M. Matas, Irina Amorim, Luís Cardoso, Antonio Muñoz-Mérida, João R. Mesquita (2022). De Novo Assembly of the Dirofilaria immitis Genome by Long-Read Nanopore-Based Sequencing Technology on an Adult Worm from a Canine Cardiopulmonary Dirofilariosis Case . Animals.

S&#243;nia Gomes-de-S&#225;, Patr&#237;cia Barradas, Lu&#237;s Queir&#243;s-Reis, Isabel M. Matas, Irina Amorim, Lu&#237;s Cardoso, Antonio Mu&#241;oz-M&#233;rida, Jo&#227;o R. Mesquita (2022). De Novo Assembly of the <i>Dirofilaria immitis</i> Genome by Long-Read Nanopore-Based Sequencing Technology on an Adult Worm from a Canine Cardiopulmonary Dirofilariosis Case . Animals.

Gomes-De-s&#225;, S., Barradas, P., Queir&#243;s-Reis, L., Matas, I.M., Amorim, I., Cardoso, L., Mu&#241;oz-M&#233;rida, A., Mesquita, J.R.(2022). De Novo Assembly of the Dirofilaria immitis Genome by Long-Read Nanopore-Based Sequencing Technology on an Adult Worm from a Canine Cardiopulmonary Dirofilariosis Case . Animals. 12. (11).

Luis Reis, Lu&#237;s Queir&#243;s-Reis, Priscilla Gomes da Silva, Jos&#233; Gon&#231;alves, Andrea Brancale, Marcella Bassetto, Jo&#227;o R. Mesquita(2021). SARS-CoV-2 Virus−Host Interaction: Currently Available Structures and Implications of Variant Emergence on Infectivity and Immune Response . International Journal of Molecular Sciences. 22. (19). p. 10836. {MDPI} {AG}

SARS-CoV-2 Virus-Host Interaction: Currently Available Structures and Implications of Variant Emergence on Infectivity and Immune Response @article { author = {Luís Queirós-Reis and Priscilla Silva and José Gonçalves and Andrea Brancale and Marcella Bassetto and Mesquita JR and Luis Reis}, title = {SARS-CoV-2 Virus-Host Interaction: Currently Available Structures and Implications of Variant Emergence on Infectivity and Immune Response}, journal = {International Journal of Molecular Sciences}, volume = {22}, number = {19}, pages = {10836--10836}, year = {2021}, month = {oct}, url = {http://dx.doi.org/10.3390/ijms221910836}, doi = {10.3390/ijms221910836} } . International Journal of Molecular Sciences.

Luis Queiros-Reis, A Lopes-Jo&#227;o, J R Mesquita, C Penha-Gon&#231;alves, M S J Nascimento (2021). Norovirus gastroenteritis outbreaks in military units: a systematic review . BMJ Military Health.

Luis Queiros-Reis, A Lopes-Jo&#227;o, J R Mesquita, C Penha-Gon&#231;alves, M S J Nascimento (2021). Norovirus gastroenteritis outbreaks in military units: a systematic review . BMJ Military Health.

Queir&#243;s-Reis, L., da Silva, P.G., Gon&#231;alves, J., Brancale, A., Bassetto, M., Mesquita, J.R.(2021). Sars-cov-2 virus−host interaction: Currently available structures and implications of variant emergence on infectivity and immune response . International Journal of Molecular Sciences. 22. (19).

Queiros-Reis, L., Lopes-Jo&#227;o, A., Mesquita, J.R., Penha-Gon&#231;alves, C., Nascimento, M.S.J.(2021). Norovirus gastroenteritis outbreaks in military units: A systematic review . BMJ Military Health. 167. (1). p. 59-62.

Norovirus gastroenteritis outbreaks in military units: a systematic review @article { author = {Queiros-Reis, Luis and Lopes-João, A and Mesquita, J R and Penha-Gonçalves, C and Nascimento, M S J}, title = {Norovirus gastroenteritis outbreaks in military units: a systematic review}, journal = {BMJ Military Health}, pages = {jramc--2019}, year = {2020}, month = {may}, url = {http://dx.doi.org/10.1136/bmjmilitary-2019-001341}, doi = {10.1136/bmjmilitary-2019-001341} } . BMJ Military Health.

REPORT

Microwave Assisted Synthesis of Fluorescent Carbon Dots Using Deep Eutectic Solvents @techreport { author = {Reis, Luis}, title = {Microwave Assisted Synthesis of Fluorescent Carbon Dots Using Deep Eutectic Solvents}, year = {2017}, month = {may}, institution = {Universidade do Porto Faculdade de Farmácia} }. Universidade do Porto Faculdade de Farmácia.

CONFERENCE POSTER

Microwave Assisted Synthesis of Fluorescent Carbon Dots Using Deep Eutectic Solvents @misc { author = {Reis, Luis}, title = {Microwave Assisted Synthesis of Fluorescent Carbon Dots Using Deep Eutectic Solvents}, year = {2017}, month = {feb} }. 10th Meeting of Young Researchers of the University of Porto (Porto, Portugal).