Toxicity Classification of Oxide Nanomaterials: Effects of Data Gap Filling and PChem Score-based Screening Approaches

My Kieu Ha¹, Tung Xuan Trinh¹, Jang Sik Choi², Desy Maulina¹, Hyung Gi Byun² and Tae Hyun Yoon^1*

¹Department of Chemistry, College of Natural Sciences, Hanyang University, Seoul 04763, Republic of Korea

²Division of Electronics, Information and Communication Engineering, Kangwon National University (Samcheok), Kangwon-do 24341, Republic of Korea

^*Corresponding author: taeyoon@hanyang.ac.kr

DOI : 10.1038/s41598-018-21431-9

PChem scoring framework can

    - Evaluate and screen the quality of the PChem data

    - Provide flexibility in choosing suitable data for nano-SAR model development

Data gap filling and data quality screening are useful in

    - Reducing missing values

    - Increasing data quality