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Rodolpho Braga

  • Chemistry
  • Professor
  • State University of Goiás
  • 19h-indexImpact measure calculated using publication and citation counts. Updated daily.
  • 1126CitationsNumber of citations received by Rodolpho's publications. Updated daily.


Rodolpho C. Braga studied Chemistry at the Federal University of Santa Maria in Brazil (2000-2004) with a major in Organic Chemistry at the Department of Organic Chemistry (Prof. Antonio L. Braga) studying the chiral organoselenium compounds in asymmetric synthesis. Nowadays, I'm interested in methodologies in Medicinal Chemistry with emphasis in neglected disease. In this context, a multidisciplinary approach between analytical technics (e.g. especially NMR), parasite inhibition and new strategies in chemical informatics and molecular modeling (e.g. qm, qm/mm, molecular dynamics, QSAR, bioinformatics) are essential. I’m responsible for the IT & Informatics infrastructure (hardware, network and software) at LabMol, school of pharmacy (UFG), under the supervision of prof. Carolina H. Andrade. It's has been a long journey, fourteen year of experience in UNIX system, I'm in charge of one bewulf cluster (36 Xeon processors, 48GB RAM, 2TB physical disk, GIGAbit LAN) and one 4U cluster (64 AMD Opteron™ 6200 Series processors, 512GB RAM, 4TB physical disk, infiniband network).Two 4TB twin machines for online backup tool based on FreeNAS™. Bash scripts and openmpi parallelization were custom made to work with TORQUE resource manager in conjunction with many chemistry, physics and bioiformatics packages to take the full advantage of our parallel infrastructure. Our group are interested in new methodologies and important applications in the fields of chemical informatics and molecular modeling. Some important projects that I'm happy to be involved with: * qsaR in R - This project aims at building a flexible framework for working with QSAR and QSPR in R. I'm head of the project and Main Developer. * qsarm in R - Implementation of the classical and new metrics for QSAR and QSPR. * Y-Randomization in R - Implementation of y-randomization (also called y- scrambling or response randomization / permutation), a method said to be “probably the most powerful validation procedure in multivariate regression and classification methods applied to QSAR/QSPR” . Some softwares available at LabMol: Gausssian 09, Jaguar 7.8 , Orca 2.9.1, DALTON 2011, DIRAC12, NWchem 6.1.1, GAMESS May 1, 2012, GROMACS 4.5.5, NAMD 2.9, 4DQSAR 3.0, qsaR in R 1.1, SYBYL-X 1.3, All OpenEye Scientific Software, R, autodock, autodock vina, ECCE ...

Recent publications

  • Contribution Mapping: a tool for Structure–toxicity relationship (STR) interpretation of the machine and deep Learning methods

    • Sousa I
    • Braga R
    • Santos C
  • Pred-EcotoxTM: a computational tool for the prediction of aquatic acute toxicity of chemicals

    • Braga R
    • Sousa I
    • Santos C

Professional experience


State University of Goiás

April 2011 - Present

LCMS Research Scientist

January 2009 - January 2010(a year)


PhD in Chemistry


March 2012 - December 2012(9 months)

Master in Pharmacy


March 2010 - July 2011(a year)

Bachelor in Chemistry

Federal University of Santa Maria

March 2000 - December 2004(5 years)


Co-authors (147)