Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability
نویسندگان
چکیده
منابع مشابه
Effectiveness of 2D fingerprints for scaffold hopping.
BACKGROUND It has been suggested that similarity searching using 2D fingerprints may not be suitable for scaffold hopping. METHODS This article reports a detailed evaluation of the effectiveness of six common types of 2D fingerprints when they are used for scaffold-hopping similarity searches of the Molecular Design Limited Drug Data Report database, World of Molecular Bioactivity database an...
متن کاملSHOP: a method for structure-based fragment and scaffold hopping.
A new method for fragment and scaffold replacement is presented that generates new families of compounds with biological activity, using GRID molecular interaction fields (MIFs) and the crystal structure of the targets. In contrast to virtual screening strategies, this methodology aims only to replace a fragment of the original molecule, maintaining the other structural elements that are known ...
متن کاملScaffold Hopping and Bioisosteric Replacements Based on Binding Site Alignments
Bioisosteric replacements and scaffold hopping play an important role in modern drug discovery and design, as they enable the change of either a core scaffold or substitutes in a drug structure, thereby facilitating optimization of pharmacokinetic properties and patenting, while the drug retains its activity. A new knowledge-based method was developed to obtain bioisosteric or scaffold replacem...
متن کاملLead optimization Scaffold hopping
The aim of scaffold hopping is to discover structurally novel compounds starting from known active compounds by modifying the central core structure of the molecule. Scaffold hopping is a central task of modern medicinal chemistry requiring a multitude of techniques, which are discussed in this article. Their application has led to several molecules with chemically completely different core str...
متن کاملCombining structural brain changes improves the prediction of Alzheimer's disease and mild cognitive impairment.
BACKGROUND Several structural brain changes have been associated with Alzheimer's disease (AD). This study investigated the prediction of AD by combining multiple brain changes with the hallmark medial temporal lobe atrophy (MTA). METHODS High-resolution magnetic resonance imaging (MRI) data of people with mild AD (n = 39), mild cognitive impairment (MCI; n = 82), and of healthy controls (HC;...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2019
ISSN: 1758-2946
DOI: 10.1186/s13321-019-0376-1