Molecular informatics: confronting complexity

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The Beilstein Institute organizes scientific meetings to promote advances in chemical science through interdisciplinary exchange. The workshop titled "Molecular Informatics: Confronting Complexity" focused on challenges in the post-genome era, particularly the integration of chemistry and biology. The central theme was to understand biological and molecular systems using molecular informatics. The overwhelming data from genomics and proteomics can obscure significant issues in understanding molecular systems. While predictive models based on analogy have thrived in chemistry, the non-linear nature of biomolecular systems complicates their application in bioinformatics. A critical analysis of assumptions and limitations in hypotheses and models is essential for meaningful progress in molecular informatics. Bridging the gap between chemists, who study molecular structure and properties, and biologists, who explore complex physiological systems, is crucial. Participants and speakers addressed complex challenges in cheminformatics and bioinformatics, including knowledge discovery, rational drug design, predicting small molecule bioavailability (ADME Tox), protein structure determination, drug-target modeling, cellular metabolism, and utilizing high-throughput methods for gene expression and protein structure analysis.