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Jurnal
Journal of Computer-Aided Molecular Design
Scopus
ISSN 0920-654X · Springer Science+Business Media · 2 artikel di indeks
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Artikel Jurnal Teks lengkap
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery
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…
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Artikel Jurnal Teks lengkap
Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions
Difficulties in interpreting machine learning (ML) models and their predictions limit the practical applicability of and confidence in ML in pharmaceutical research. There is a need for agnostic approaches aiding in the interpretation of ML models regardless of their complexity that is also…