All Stories

  1. Deep Learning-driven research for drug discovery: Tackling Malaria

    Article • PLoS Computational Biology, February 2020, PLOS

    Dr Carolina Horta Andrade

  2. Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure–Activity Relationship Models

    Article • Journal of Chemical Information and Computer Sciences, June 2018, American Chemical Society (ACS)

    Dr Carolina Horta Andrade

  3. A Perspective and a New Integrated Computational Strategy for Skin Sensitization Assessment

    Article • ACS Sustainable Chemistry & Engineering, February 2018, American Chemical Society (ACS)

    Dr Carolina Horta Andrade

  4. Development of Web and Mobile Applications for Chemical Toxicity Prediction

    Article • Journal of the Brazilian Chemical Society, January 2018, Sociedade Brasileira de Quimica (SBQ)

    Dr Carolina Horta Andrade

  5. Molecular dynamics simulations of the Zika virus NS3 helicase.

    Article • Biochemical and Biophysical Research Communications, October 2017, Elsevier

    Dr Carolina Horta Andrade, Dr Sean Ekins

  6. Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals

    Article • Journal of Chemical Information and Computer Sciences, May 2017, American Chemical Society (ACS)

    Dr Carolina Horta Andrade, Dr Nicole Kleinstreuer

  7. QSAR-Driven Discovery of Novel Chemical Scaffolds Active Against Schistosoma mansoni

    Article • Journal of Chemical Information and Computer Sciences, June 2016, American Chemical Society (ACS)

    Dr Carolina Horta Andrade

  8. Modern approaches to accelerate discovery of new antischistosomal drugs

    Article • Expert Opinion on Drug Discovery, May 2016, Taylor & Francis

    Dr Carolina Horta Andrade

  9. Modeling the proteins in the Zika virus

    Article • F1000Research, March 2016, Faculty of 1000, Ltd.

    Dr Sean Ekins, Dr Rachelle J Bienstock, Dr Carolina Horta Andrade, Dr Christopher Southan, Megan Coffee

  10. Can Open Drug Discovery efforts contribute to a cure for the Zika Virus?

    Article • F1000Research, February 2016, Faculty of 1000, Ltd.

    Dr Antony John Williams, Dr Sean Ekins, Dr Carolina Horta Andrade, Megan Coffee

  11. The antidepressant drug paroxetine as a new lead candidate in schistosome drug discovery

    Article • MedChemComm, January 2016, Royal Society of Chemistry

    Dr Carolina Horta Andrade

  12. Blocking the L-type Ca2+ channel (Cav 1.2) is the key mechanism for the vascular relaxing effect of Pterodon spp. and its isolated diterpene methyl-6α-acetoxy-7β-hydroxyvouacapan-17β-oate

    Article • Pharmacological Research, October 2015, Elsevier

    Dr Carolina Horta Andrade

  13. Binding Affinity, Specificity and Comparative Biodistribution of the Parental Murine Monoclonal Antibody MX35 (Anti-NaPi2b) and Its Humanized Version Rebmab200

    Article • PLoS ONE, May 2015, PLOS

    Dr. Kohshin Washiyama, Dr Carolina Horta Andrade

  14. Natural Products as Leads in Schistosome Drug Discovery

    Article • Molecules, January 2015, MDPI AG

    Dr Carolina Horta Andrade

  15. Drug Repositioning for Schisotomiasis

    Article • PLoS Neglected Tropical Diseases, January 2015, PLOS

    Dr Carolina Horta Andrade

  16. In silico Prediction of Drug Metabolism by P450

    Article • Current Drug Metabolism, November 2014, Bentham Science Publishers

    Dr Carolina Horta Andrade

  17. Virtual Screening Strategies in Medicinal Chemistry: The State of the Art and Current Challenges

    Article • Current Topics in Medicinal Chemistry, October 2014, Bentham Science Publishers

    Dr Carolina Horta Andrade

  18. Foreword

    Article • August 2014, Bentham Science Publishers

    Dr Carolina Horta Andrade

  19. 3D-QSAR Approaches in Drug Design: Perspectives to Generate Reliable CoMFA Models

    Article • Current Computer - Aided Drug Design, July 2014, Bentham Science Publishers

    Dr Carolina Horta Andrade

  20. Editorial (Thematic Issue: Drug Metabolism, Toxicology Experimental Determination and Theoretical Prediction: Challenges and Perspectives from a Medicinal Chemistry Point of View)

    Article • Current Topics in Medicinal Chemistry, June 2014, Bentham Science Publishers

    Dr Carolina Horta Andrade

  21. Tuning hERG Out: Antitarget QSAR Models for Drug Development

    Article • Current Topics in Medicinal Chemistry, June 2014, Bentham Science Publishers

    Dr Carolina Horta Andrade

  22. Advances in Methods for Predicting Phase I Metabolism of Polyphenols

    Article • Current Drug Metabolism, February 2014, Bentham Science Publishers

    Dr Carolina Horta Andrade

  23. New Tuberculostatic Agents Targeting Nucleic Acid Biosynthesis: Drug Design using QSAR Approaches

    Article • Current Pharmaceutical Design, November 2013, Bentham Science Publishers

    Dr Carolina Horta Andrade

  24. Discovery of new potential hits of Plasmodium falciparum enoyl-ACP reductase through ligand- and structure-based drug design approaches

    Article • Bioorganic & Medicinal Chemistry Letters, April 2013, Elsevier

    Dr Carolina Horta Andrade

  25. Biotransformation of LASSBio-579 and pharmacological evaluation of p-hydroxylated metabolite a N-phenylpiperazine antipsychotic lead compound

    Article • European Journal of Medicinal Chemistry, April 2013, Elsevier

    Dr Carolina Horta Andrade

  26. XII National Meeting of Pharmaceutical Chemistry Professors: could we have now a subarea of Pharmaceutical and Medicinal Chemistry in the CNPq Pharmacy Comittee?

    Article • Brazilian Journal of Pharmaceutical Sciences, March 2013, FapUNIFESP (SciELO)

    Dr Carolina Horta Andrade

  27. Anti-inflammatory and antinociceptive activities of LQFM002 — A 4-nerolidylcatechol derivative

    Article • Life Sciences, February 2013, Elsevier

    Dr KÊNNIA ROCHA REZENDE, Dr Carolina Horta Andrade

  28. In silico metabolism studies of dietary flavonoids by CYP1A2 and CYP2C9

    Article • Food Research International, January 2013, Elsevier

    Dr Carolina Horta Andrade

  29. Synthesis, Docking Studies, Pharmacological Activity and Toxicity of a Novel Pyrazole Derivative (LQFM 021)—Possible Effects on Phosphodiesterase

    Article • Chemical and Pharmaceutical Bulletin, January 2013, Pharmaceutical Society of Japan

    Dr Carolina Horta Andrade

  30. Anti-inflammatory effect of (E)-4-(3,7-dimethylocta-2,6-dienylamino)phenol, a new derivative of 4-nerolidylcatechol

    Article • Journal of Pharmacy and Pharmacology, August 2012, Wiley

    Dr KÊNNIA ROCHA REZENDE, Dr Carolina Horta Andrade

  31. Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies

    Article • Journal of Molecular Modeling, July 2012, Springer Science + Business Media

    Dr Carolina Horta Andrade

  32. Combination of docking, molecular dynamics and quantum mechanical calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone

    Article • Journal of Molecular Modeling, September 2011, Springer Science + Business Media

    Dr Carolina Horta Andrade, Dr Carlos AM Fraga

  33. Structure-based prediction and biosynthesis of the major mammalian metabolite of the cardioactive prototype LASSBio-294

    Article • Bioorganic & Medicinal Chemistry Letters, June 2010, Elsevier

    Dr Carolina Horta Andrade

  34. 4D-QSAR: Perspectives in Drug Design

    Article • Molecules, May 2010, MDPI AG

    Dr Carolina Horta Andrade

  35. Design of new dopamine D2 receptor ligands: Biosynthesis and pharmacological evaluation of the hydroxylated metabolite of LASSBio-581

    Article • Bioorganic & Medicinal Chemistry Letters, May 2010, Elsevier

    Dr Carolina Horta Andrade, Dr Carlos AM Fraga

  36. MODELAGEM MOLECULAR NO ENSINO DE QUÍMICA FARMACÊUTICA

    Article • Revista Eletrônica de Farmácia, April 2010, Universidade Federal de Goias

    Dr Carolina Horta Andrade

  37. IDENTIFICATION OF DESVENLAFAXINE, THE MAJOR ACTIVE METABOLITE OF VENLAFAXINE, IN EXTENDED-RELEASE CAPSULES

    Article • Revista Eletrônica de Farmácia, April 2010, Universidade Federal de Goias

    Dr Carolina Horta Andrade

  38. 3D-Pharmacophore mapping of thymidine-based inhibitors of TMPK as potential antituberculosis agents

    Article • Journal of Computer-Aided Molecular Design, February 2010, Springer Science + Business Media

    Dr Carolina Horta Andrade

  39. Rational Design and 3D-Pharmacophore Mapping of 5′-Thiourea-Substituted α-Thymidine Analogues as Mycobacterial TMPK Inhibitors

    Article • Journal of Chemical Information and Computer Sciences, April 2009, American Chemical Society (ACS)

    Dr Carolina Horta Andrade

  40. Three-Dimensional Quantitative Structure-Activity Relationships for a Large Series of Potent Antitubercular Agents

    Article • Letters in Drug Design & Discovery, September 2008, Bentham Science Publishers

    Dr Carolina Horta Andrade

  41. Abordagem racional no planejamento de novos tuberculostáticos: inibidores da InhA, enoil-ACP redutase do M. tuberculosis

    Article • Revista Brasileira de Ci?ncias Farmac?uticas, June 2008, FapUNIFESP (SciELO)

    Dr Carolina Horta Andrade

  42. Fragment-based and classical quantitative structure–activity relationships for a series of hydrazides as antituberculosis agents

    Article • Molecular Diversity, February 2008, Springer Science + Business Media

    Dr Carolina Horta Andrade