Drug discovery, from in silico to in vitro.
We combine cheminformatics, medicinal chemistry and cell-based assays to identify and evaluate new compounds against cancer and neglected diseases.
Three approaches, one pipeline
Cheminformatics
Molecular modeling and docking to prioritize candidate compounds before they reach the bench.
Medicinal chemistry
Design and optimization of bioactive molecules guided by structure–activity relationships.
Cell-based assays
In vitro evaluation of activity and mechanism, such as pathway and mitochondrial analysis in cancer cell lines.
Prof. Andrei Leitão
Associate Professor · São Carlos Institute of Chemistry (IQSC-USP)
Bachelor in Pharmacy and Biochemistry and PhD in Chemistry from the Federal University of Minas Gerais, with postdoctoral positions at the University of New Mexico (USA) and the University of Duisburg-Essen (Germany). His work applies cheminformatics, medicinal chemistry and cell-based assays to drug discovery in cancer and neglected diseases.
Recent work
The Analysis of the PI3K-AKT-mTOR Pathway and Mitochondria Modulation by a 2-Aminopyridine Compound Using the Metastatic Prostate Cancer Cell Line PC-3
Valdes TA, Botelho SM, Lima K, Montanari CA, Machado Neto JA, Leitão A
Drugs and Drug Candidates 2026, 5, 18
Pyrylazo Dye: A Novel Azo Dye Structure with Photoinduced Proton Release and Highlighted Photophysical Properties in Biological Media
Santos WG, Pereira LH, Ramin BBS, Botelho SM, Morais STB, Cardoso DR, Santagneli SH, Ferreira FF, Leitão A, Ribeiro SJL
ACS Omega 2025, 10(3), 2517–2527
Bio-oxidation of progesterone by Penicillium oxalicum CBMAI 1185 and evaluation of the cytotoxic activity
Queiroz TM, Valdes TA, Leitão A, Porto ALM
Steroids 2024, 205, 109392
Latest from the group
Prof. Andrei Leitão speaks at Cancer On Target 2025
Talk “The multiple faces of drug discovery: in silico and in vitro efforts” at the Workshop on Molecular Oncology and Drug Discovery, FZEA/USP.
CDG teams up with the Biochemistry and Biomaterials Group
The shared Lab #8 at IQSC-USP brings together complementary research activities of both groups.
São Carlos Institute of Chemistry
University of São Paulo
Av. Trabalhador São-carlense, 400
Parque Arnold Schimidt
13566-590 · São Carlos – SP, Brazil
© 2026 Chemical Discovery Group · IQSC-USP