Blar i Department of Chemistry på tidsskrift "International Journal of Molecular Sciences"
Viser treff 1-4 av 4
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BonMOLière: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space
(Journal article; Peer reviewed, 2021)Experimental screening of large sets of compounds against macromolecular targets is a key strategy to identify novel bioactivities. However, large-scale screening requires substantial experimental resources and is ... -
Composition of Lignin-to-Liquid Solvolysis Oils from Lignin Extracted in a Semi-Continuous Organosolv Process
(Peer reviewed; Journal article, 2017-01-23)The interest and on-going research on utilisation of lignin as feedstock for production of renewable and sustainable aromatics is expanding and shows great potential. This study investigates the applicability of semi-continuously ... -
Similarity-Based Methods and Machine Learning Approaches for Target Prediction in Early Drug Discovery: Performance and Scope
(Journal article; Peer reviewed, 2020-05)Computational methods for predicting the macromolecular targets of drugs and drug-like compounds have evolved as a key technology in drug discovery. However, the established validation protocols leave several key questions ... -
Skin Doctor: Machine learning models for skin sensitization prediction that provide estimates and indicators of prediction reliability
(Peer reviewed; Journal article, 2019-09-28)The ability to predict the skin sensitization potential of small organic molecules is of high importance to the development and safe application of cosmetics, drugs and pesticides. One of the most widely accepted methods ...