Oliver Kohlbacher, Sascha Quinten, Marc Sturm, Bettina Mayr, and Christian Huber (2006)
Structure-Activity Relationships in Chromatography: Retention Prediction of Oligonucleotides with Support Vector Regression
Angew. Chemie Int. Ed., 45(42):7009-7012.
Secondary structures of biopolymers have a significant influence on their molecular interactions with surfaces. With the aid of machine learning through support vector regression, the retention of oligonucleotides was modeled in ion-pair reversed-phase chromatography with high prediction accuracy (see diagram).