Research

Thesis title: "Computational Approaches for Quantifying Molecular Beauty in the Context of Drug Discovery"

Thesis outline: In drug discovery, compounds can fail at multiple stages due to safety concerns. Even after successful preclinical studies, drug candidates may fail in clinical trials due to toxicity or severe adverse effects. Similarly, marketed drugs can be withdrawn from the market when unacceptable side effects emerge post-approval. This project aims to develop an evidence-based computational tool to systematically evaluate molecular quality and drug-likeness. Ideally, the tool will generate comprehensive, knowledge-driven reports that assess multiple dimensions of molecular suitability, including physicochemical properties, presence of toxicophores, metabolic stability, and synthetic accessibility.

Funding: China Scholarship Council

Supervisor: Johannes Kirchmair, Advisor: Thierry Langer

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