Computational Design of New Molecular Scaffolds for Medicinal Chemistry, Part II: Generalization of Analog Series-Based Scaffolds | Zendy

Dilyana Dimova | Zendy; Dagmar Stumpfe | Zendy; Jürgen Bajorath | Zendy

Open Access

Computational Design of New Molecular Scaffolds for Medicinal Chemistry, Part II: Generalization of Analog Series-Based Scaffolds

Author(s) -

Dilyana Dimova,

Dagmar Stumpfe,

Jürgen Bajorath

Publication year - 2017

Publication title -

future science oa

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.825

H-Index - 23

ISSN - 2056-5623

DOI - 10.4155/fsoa-2017-0102

Subject(s) - chemistry , series (stratigraphy) , computational biology , combinatorial chemistry , nanotechnology , biology , materials science , paleontology

Aim: Extending and generalizing the computational concept of analog series-based (ASB) scaffolds. Materials & methods: Methodological modifications were introduced to further increase the coverage of analog series (ASs) and compounds by ASB scaffolds. From bioactive compounds, ASs were systematically extracted and second-generation ASB scaffolds isolated. Results: More than 20,000 second-generation ASB scaffolds with single or multiple substitution sites were extracted from active compounds, achieving more than 90% coverage of ASs. Conclusion: Generalization of the ASB scaffold approach has yielded a large knowledge base of scaffold-capturing compound series and target information.

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