Explaining Accurate Predictions of Multitarget Compounds with Machine Learning Models Derived for Individual Targets

In drug discovery, compounds with well-defined activity against multiple targets (multitarget compounds, MT-CPDs) provide the basis for polypharmacology and are thus of high interest. Typically, MT-CPDs for polypharmacology have been discovered serendipitously. Therefore, over the past decade, compu...

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Manylion Llyfryddiaeth

Prif Awduron:	Alec Lamens, Jürgen Bajorath
Fformat:	Artigo
Iaith:	Inglês
Cyhoeddwyd:	MDPI AG 2023-01-01
Cyfres:	Molecules
Pynciau:	multitarget compounds single-target compounds machine learning activity prediction model explanation feature analysis
Mynediad Ar-lein:	https://www.mdpi.com/1420-3049/28/2/825
Tagiau:	Ychwanegu Tag Dim Tagiau, Byddwch y cyntaf i dagio'r cofnod hwn!