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InnovationattheIntersectionofArtificialIntelligence,ChemoinformaticsandDrugDesign

LabMol integrates molecular modeling, computer-assisted drug design, computational toxicology, immersive technologies, and artificial intelligence to address infectious diseases and One Health challenges.

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DISCOVER LABMOL

About LabMol

Molecularmodeling,artificialintelligenceandOneHealthforglobalscientificchallenges.

LabMol is a research laboratory dedicated to molecular modeling, chemoinformatics and computer-assisted drug design. Our work integrates artificial intelligence, QSAR/QSPR modeling, virtual screening, molecular dynamics and experimental validation to accelerate the discovery of safer and more effective molecules.

Guided by the One Health approach, we connect human, animal and environmental health to develop scientific solutions for infectious diseases, toxicological prediction, sustainable chemical control and emerging molecular technologies.

LEARN MORE ABOUT LABMOL
LabMol award ceremony
LabMol award portrait
LabMol team celebration
Innovation

From Artificial Intelligence to Impact

LabMol combines computational chemistry, AI and immersive interfaces to turn molecular data into scientific knowledge. Our research spans drug discovery, computational toxicology, target prospection and immersive technologies like olfactory AI and virtual reality.

Featured Projects
Research Areas
Platforms

X-SOFIA

AKCIT COMPETENCE CENTER (IMMERSIVE TECH)

An integrated Olfactory Virtual Reality (OVR) platform that combines generative AI, chemical modeling, IoT and wearable devices to create immersive multisensory experiences.

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X-SOFIA

SYNAPSE

AKCIT COMPETENCE CENTER (IMMERSIVE TECH)

An immersive research platform investigating neuroplasticity through olfactory virtual reality environments and computational modeling. It connects neuroscience, AI and sensory experience to develop new therapeutic and cognitive approaches.

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SYNAPSE

Computer-Assisted Drug Design for Infectious and Emerging Viral Diseases

Discovery and optimization of therapeutic candidates for neglected tropical diseases and emerging viral threats using virtual screening, docking, QSAR models and molecular dynamics.

  • Virtual Screening
  • Docking
  • QSAR
  • Molecular Dynamics

Computational Toxicology

AI-driven QSAR/QSPR models integrated with experimental data to predict toxicological risks and support safer, more sustainable chemical design.

  • QSAR/QSPR
  • In Vitro Data
  • Toxicity Prediction
  • Animal Testing Reduction

Prospection of New Targets and Molecules

Identification of novel biological targets and molecular candidates through bioinformatics, genome analysis, homology modeling and virtual screening.

  • Bioinformatics
  • Genome Analysis
  • Homology Modeling
  • Cytotoxicity Assays

Chemical Frontiers and Emerging Technologies

Exploration of Structure-Odor Relationships, olfactory AI and immersive technologies to expand how molecular interactions are perceived and studied.

  • SOR
  • Olfactory AI
  • Immersive AI
  • Virtual Reality
Prediction models:
1/4 products
Numbers

Scientific impact across publications, projects and research centers.

LabMol is a leading research group in molecular modeling, medicinal chemistry and computer-assisted drug design, integrating artificial intelligence, high-performance computing and One Health-oriented research.

150+ Scientific Publications
25+ Research Projects
70+ Trained Researchers
Our partners and funding agencies
Publications

Selected publications showing the scope of our research.

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Journal of Computer-Aided Molecular Design • 2026
NEW

The (r)evolution of chemical space and molecular modeling: a time-resolved perspective

Francisco Lucas Feitosa
Carolina Horta Andrade
+2
2 more authors
Aylin Del Moral-Morales Aylin Del Moral-Morales
José L. Medina-Franco José L. Medina-Franco
Open publication
ACS Omega • 2026
NEW

Chemistry in Brazil: Building on a Legacy of Equitable Access

Carolina Horta Andrade
Martina Costa Reis
+4
4 more authors
Frank H. Quina Frank H. Quina
Kritika Gupta Kritika Gupta
Tashika Agarwal Tashika Agarwal
Silvia Imberti Silvia Imberti
Open publication
OUR TEAM

Meet our team

An interdisciplinary team of scientists connecting molecular modeling, high-performance computing, predictive toxicology, and artificial intelligence to design the future of medicinal chemistry.

Meet the team
LabMol Research Team
FAQ

Frequently Asked Questions

Where is LabMol based?

LabMol is the Molecular Modeling and Drug Design Laboratory at the Faculty of Pharmacy of the Federal University of Goiás (UFG). The group is led by Prof. Carolina Horta Andrade and includes research associates such as Melina Mottin and Joyce Villa Verde Bastos Borba. From UFG, the laboratory connects with networks such as CEIA/UFG, AKCIT-UFG, and CESU, giving our work here a strong academic base for applied health research.

What kind of research does LabMol do?

LabMol works at the interface of medicinal chemistry, molecular modeling, computational toxicology, cheminformatics, and artificial intelligence. Its research combines computational methods and scientific validation to study molecules, prioritize drug candidates, and support health-related decisions, with particular attention to infectious diseases, neglected diseases, chemical safety, and One Health challenges.

Which platforms and technologies were developed by the lab?

LabMol develops prediction and analysis platforms such as Pred-hERG, Pred-Skin, and CytoSafe, as well as projects connected to olfactory virtual reality and multisensory experiences, including X-SOFIA. These initiatives follow the same direction: turning chemical knowledge and molecular data into tools that researchers, partners, and students can actually use. Explore our platforms at:

InsightAI
What is LabMol's impact?

LabMol's impact appears in scientific publications, software, platforms, student training, and participation in national and international research networks. That track record brings together recognitions linked to Prof. Carolina Horta Andrade as well as achievements by current and former LabMol members, including conference awards, academic distinctions, and projects that gained visibility in medicinal chemistry, computational toxicology, data science, and health innovation. More than isolated numbers, our contribution is to turn computational science into better questions, useful tools, and new paths for collaboration.

How does the laboratory contribute to student training?

Training people is a central part of LabMol's history. The group hosts and supervises undergraduate researchers, master's and doctoral students, postdoctoral fellows, and collaborative researchers. Many students trained here have moved on to universities, research centers, companies, and international projects, carrying a foundation that combines scientific rigor, programming, chemical reasoning, and interdisciplinary work. Want to join us too? Fill out the contact form on the contact page and use the subject line "I want to join LabMol".

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How can institutions, companies, or researchers collaborate?

Collaborations usually begin with a clear scientific or technological question: virtual screening, toxicological risk assessment, predictive model development, chemical data analysis, hypothesis validation, or the creation of new digital solutions. The best first step is to get in touch with a short summary of the problem, the project's current stage, and the kind of partnership being considered. If that sounds like a fit, use the contact form and write "I want to collaborate with LabMol" in the subject line.

Contact LabMol