Benford's law in medicinal chemistry: Implications for drug design

摘要

Aim: The explosion of data based technology has accelerated pattern mining. However, it is clear that quality and bias of data impacts all machine learning and modeling. Results & methodology: A technique is presented for using the distribution of first significant digits of medicinal chemistry features: logP, logS, and pKa, experimental and predicted, to assess their following of Benford's law as seen in many natural phenomena. Conclusion: Quality of data depends on the dataset sizes, diversity, and magnitudes. Profiling based on drugs may be too small or narrow; using larger sets of experimentally determined or predicted values recovers the distribution seen in other natural phenomena. This technique may be used to improve profiling, machine learning, large dataset assessment and other data based methods for better (automated) data generation and designing compounds.