MGMG: Cell Morphology-Guided Molecule Generation for Drug Discovery.

ABSTRACT: Designing novel molecules with desired bioactivity remains a fundamental challenge in drug discovery. Most molecular design methods follow target-based drug discovery paradigms that rely on well-defined drug targets, thereby limiting their applicability to diseases lacking known targets or reference compounds. Here we introduce Morphology-Guided Molecule Generation (MGMG), a phenotypic drug discovery-oriented approach that integrates cellular morphological profiles from compound treatments with molecular textual descriptions without requiring molecular target information. Cell morphology offers the guidance on desired bioactivity-relevant phenotypic effects, while textual descriptions provide direct and interpretable cues about molecular structure. Leveraging complementary structural and b

SUBMITTER: Tang Q 

PROVIDER: S-EPMC12338562 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature