Strip mining for molecules

• Published in: Proceedings of the 2002 International Joint Conference on Neural Networks. IJCNN'02 (Cat. No.02CH37290) Vol. 1; pp. 305 - 310 vol.1
• Main Authors: Embrechts, M.J., Arciniegas, F., Ozdemir, M., Momma, M., Breneman, C.M., Lockwood, L., Bennett, K.P., Kewley, R.H.
• Format: Conference Proceeding
• Language: English
• Published: IEEE 2002
• Subjects: Chemicals; Data mining; Design engineering; Drugs; Human immunodeficiency virus; Pharmaceuticals; Predictive models; Principal component analysis; Sensitivity analysis; Strips

Quantitative structure-activity relationship (QSAR) problems deal with "in-silico" chemical design for the virtual invention of novel pharmaceuticals. The goal of QSAR is to predict the bioactivities of molecules based on a set of descriptive features. QSAR problems are notoriously challen...