Rui Ribeiro

I combined scikit-learn-based ligand classifiers with Schrödinger Glide docking to prioritize novel chemotypes targeting the adenosine A2A receptor, with selected candidates subsequently confirmed in binding assays. Alongside this, I developed two open-source Python toolkits for GPCR modeling and drug discovery, pyGOMoDo (Bioinformatics, 2023) and SSBtoolkit (J. Chem. Inf. Model., 2025), supporting structure-based modeling and pharmacological network analysis.

Designed and executed GROMACS-based molecular dynamics simulations to investigate membrane permeation of drug-like compounds, generating atomistic insight into physicochemical determinants of oral bioavailability. This research began as my MSc thesis and was extended into a funded fellowship, reflecting the depth and impact of my findings.

Conducted doctoral research on post-synaptic receptor pharmacology, integrating structural modeling with quantitative systems pharmacology to analyze how ligand–receptor interactions propagate to intracellular signaling and cellular responses. Developed a computational framework linking molecular interaction data with pathway-level models to support context-dependent drug response analysis in neural systems.

Completed advanced training in molecular and cellular biochemistry, with a focus on biomolecular structure, enzymology, and quantitative analysis relevant to life sciences and biotechnology. Developed strong foundations in critical data analysis, experimental reasoning, and molecular-level interpretation, supporting subsequent specialisation in computational and structure-based approaches to drug discovery.

Built a solid foundation in biochemistry, molecular and cellular biology, and biophysics, with training in quantitative scientific reasoning and experimental analysis relevant to life sciences and biotechnology. Completed an undergraduate research project at the Functional Molecules & Nanomaterials Group, studying protein–nanoparticle interactions in the context of nanotoxicology and contributing to the development of gold nanoparticle–based nanobiosensors functionalized with tyrosinase.