OdorSight
ODORA platform powered by graph neural networks for predicting molecular odor properties.
View productInnovationattheIntersectionofArtificialIntelligence,ChemoinformaticsandDrugDesign
LabMol integrates molecular modeling, computer-assisted drug design, computational toxicology, immersive technologies, and artificial intelligence to address infectious diseases and One Health challenges.
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
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.
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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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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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.
Computational Toxicology
AI-driven QSAR/QSPR models integrated with experimental data to predict toxicological risks and support safer, more sustainable chemical design.
Prospection of New Targets and Molecules
Identification of novel biological targets and molecular candidates through bioinformatics, genome analysis, homology modeling and virtual screening.
Chemical Frontiers and Emerging Technologies
Exploration of Structure-Odor Relationships, olfactory AI and immersive technologies to expand how molecular interactions are perceived and studied.
Prediction models:
SKIN SENSITIZATION
PredSkin
SKIN SENSITIZATIONAssess skin sensitization potential with validated QSAR models aligned with OECD guidelines.
View product CYTOTOXICITY
CytoSafe
CYTOTOXICITYPredict in vitro cytotoxicity across BALB/c 3T3 and HEK-293 cell lines.
View product CARDIOTOXICITY
PredHerg
CARDIOTOXICITYAssess cardiotoxicity potential to identify early cardiac safety risks.
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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
NEW
The (r)evolution of chemical space and molecular modeling: a time-resolved perspective
+2
2 more authors
Aylin Del Moral-Morales José L. Medina-Franco NEW
Chemistry in Brazil: Building on a Legacy of Equitable Access
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4 more authors
Frank H. Quina Kritika Gupta Tashika Agarwal Silvia Imberti 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