Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery

• Published in: Journal of computer-aided molecular design Vol. 36; no. 5; pp. 355 - 362
• Main Authors: Rodríguez-Pérez, Raquel, Bajorath, Jürgen
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 01.05.2022; Springer Nature B.V
• Subjects: Algorithms; Animal Anatomy; Chemistry; Chemistry and Materials Science; Classification; Computer Applications in Chemistry; Deep learning; Evolution; Histology; Machine learning; Modelling; Morphology; Perspective; Physical Chemistry; Space navigation; Support vector machines; Support vector machines; Regression; Compound classification; Machine learning; Property prediction

The support vector machine (SVM) algorithm is one of the most widely used machine learning (ML) methods for predicting active compounds and molecular properties. In chemoinformatics and drug discovery, SVM has been a state-of-the-art ML approach for more than a decade. A unique attribute of SVM is t...