Rui Moreira

Medicinal Chemistry

We design molecules and develop technologies to cure human diseases and accelerate drug discovery. Our research programme uses chemistry-centric approaches to interrogate biological systems and to modulate target-ligand interactions that underlie infection, cancer, and neurodegenerative disorders.

Our research programme is focused on chemistry-centric approaches to address unmet medical needs, including:


Targeting infectious diseases with small molecules

Our program is focused on identifying lead compounds to treat diseases such malaria and tuberculosis, with particular interest in multi-targeting drug design approaches.


Covalent inhibitors and chemical probes

We develop suitable photoaffinity and activity-based probes to identify new drug targets in proteomes, and apply these findings to design novel therapeutic tools to accelerate the discovery.


Targeted therapies for cancer and inflammation

We are focused on discovering and optimizing ligands for targets that remain poorly ‘druggable’. In addition, we design prodrugs and drug delivery platforms tailored for unique metabolic signatures found in tumors.


Artificial intelligence for drug discovery

We are interested in implementing bespoke software harnessing both supervised and unsupervised machine learning to accelerate drug discovery and processes.

Lee K, Yang A, Lin Y-C, Reker D, Bernardes G.J.L., Rodrigues T. Combating small molecule aggragation with machine learning. Cell Reports Physical Science 2021; 2 (9): 100573. DOI: 10.1016/j.xcrp.2021.100573
Gomes-Alves AG, Duarte M, Cruz T, Castro H, Lopes F, Moreira R, Ressurreição AS, Tomás AM. Quinolin-(1H)-imines as a new chemotype against leishmaniasis: biological evaluation and mechanistic studies. Antimicrob Agents Chemother 2021; Apr 26:AAC.01513-20. DOI: 10.1128/AAC.01513-20.
Reker D, Hoyt EA, Bernardes G.J.L., Rodrigues T. Adaptive optimization of chemical reactions with minimal experimental information. Cell Reports Physical Science 2020; 1 (11): 100247. DOI: 10.1016/j.xcrp.2020.100247
Milheiro SA, Gonçalves J, Lopes RM, Madureira M, Lobo L, Lopes A, Nogueira F, Fontinha D, Prudêncio M, Piedade MFM, Pinto SN, Florindo PR, Moreira R. Half-sandwich cyclopentadienylruthenium(II) complexes: a new antimalarial chemotype. Inorg Chem 2020; 59: 12722–12732. DOI: 10.1021/acs.inorgchem.0c01795.
Carvalho L, Almeida V, Brito JA, Lum K, Oliveira T, Guedes RC, Gonçalves LMD, Lucas S, Cravatt B, Archer M, Moreira R. 3-Oxo-β-Sultam as a sulfonylating chemotype for inhibition of serine hydrolases and activity-based protein profiling. ACS Chem Biol 2020; 15: 878-883. DOI: 10.1021/acschembio.0c00090.
Filipa A, Moreira R, Rodrigues T. Synthetic organic chemistry driven by artificial intelligence. Nat Rev Chem 2019; 3: 589-604. DOI: 10.1038/s41570-019-0124-0.
Braga C, Vaz AR, Oliveira MC, Marques MM, Moreira R, Brites D, Perry MJ. Targeting gliomas with triazene-based hybrids: structure-activity relationship, mechanistic study and stability. Eur J Med Chem 2019; 172: 16-25. DOI: 10.1016/j.ejmech.2019.03.048.

Rui Moreira

Group Leader


Phone: (+351) 217946477

View Profile
Back To Top
Come meet us at

Faculdade de Farmácia da Universidade de Lisboa | Av. Professor Gama Pinto
1649-003 Lisboa | Portugal

Phone | +351 217 946 400
Fax | +351 217 946 470
Web |
Email |