About
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About LMM
Since 2007, the Molecular Modeling Laboratory (LMM) at UEFS has carried out research on drug design and development, integrating computational and experimental methods to investigate molecular systems, understand molecular interactions and identify new therapeutic possibilities.
Who we are
LMM is a research laboratory of the Health Department (DSAU) of UEFS. It provides scientific and technological support for research in molecular modeling and medicinal chemistry and trains undergraduate and graduate students.
Since 2007Laboratory founded
DSAU · UEFSHealth Department
Module 6, room 61ME-1, on campus · 50 m²
CONSU 115/2024Resolution that regulates LMM, September 2024
We primarily serve faculty of the Pharmacy program and undergraduate, graduate, research-fellowship and outreach students from UEFS and partner institutions. Our main activities are computational chemistry projects, structural analysis of macromolecules, virtual screening of compounds and rational drug design. We also offer training and technical support to other areas that need computational modeling.
Infrastructure
From a modest start to a computing facility with state-of-the-art GPUs.
2007
Four desktop computers running low-complexity, short simulations.
Today
High-performance servers and workstations, including two computers with RTX 5080 GPUs and one with an RTX 5070 Ti.
How we work
Three virtual screening approaches, combined in each project.
Ligand-based
Starts from molecules already known for their activity to find similar ones.
Structure-based
Uses the three-dimensional structure of the biological target to dock molecules and evaluate interactions.
AI-based
Uses machine-learning models to predict activity and prioritize compounds (AI-based drug design).
Techniques
Virtual screeningMolecular dockingMolecular dynamicsProtein modelingComparative modelingArtificial intelligenceCADD
Software
OpenEye Scientific Software (package)AutoDock VinaUCSF ChimeraXDOCK 6.11GROMACSPyMOLRDKitDeepChemOpenBabelSybyl XGOLDPLIPPython
The LMM team
A group of faculty, graduate and undergraduate students working in research, teaching, outreach and innovation.
8faculty: the coordinator and 7 collaborators
4PhD students
4MSc students
8undergraduate research students
See each member’s name and area on the Team page.
Graduate programs
LMM is part of two UEFS programs:
- Pharmaceutical Sciences (MSc)
- Biotechnology (MSc and PhD)
Partnerships
- UFSJ, with Dr. Alex Gutterres Taranto
- UNEB, with Dr. André Lacerda Braga Teles
- UESB, with Dr. Bruno Silva Andrade
- IFSP, with Dr. Isis Bugia Santana
- UFBA, with Dr. Silvia Lima Costa
Funding: UEFS/Finapesq.
Highlights
Some recent milestones of the group.
CNPq Highlight AwardKéssia Souza Santos and the KAST software, an AI tool against tuberculosis.11 papers at BrazMedChemParticipation in XII BrazMedChem 2025, in Búzios.Articles in 2026New publications in medicinal chemistry and natural products.
NatProDBNatural-product molecule database from the Bahia semi-arid region, developed by LMM.
At LMM, science and technology go hand in hand to turn knowledge into solutions.