Managing uncertainty on the integration of safety and health indexes in computer-aided molecular design

• Main Authors: Ten, J. Y., Ng, L. Y., Hassim, M. H., Ng, D. K. S., Chemmangattuvalappil, N. G.
• Format: Article
• Published: American Chemical Society 2017
• Subjects: TP Chemical technology
• Online Access: http://eprints.utm.my/id/eprint/76284/; https://www.scopus.com/inward/record.uri?eid=2-s2.0-85029808932&doi=10.1021%2facs.iecr.7b00768&partnerID=40&md5=e71214a0ec2e20b8c488c96c36f0f97c

In this work, a novel molecular design methodology has been developed to incorporate the safety and health aspects of potential molecules, while managing the uncertainty in property prediction models applied to measure the safety and health performance. In recent years, various computer-aided molecu...