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Literature DB >> 24981488

Scaffold hopping.

Hans-Joachim Böhm¹, Alexander Flohr¹, Martin Stahl².

Abstract

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 structures, and yet binding to the same receptor. Computational approaches for scaffold hopping highlight the challenges of the field that are still unsolved.:

Year: 2004 PMID： 24981488 DOI： 10.1016/j.ddtec.2004.10.009

Source DB: PubMed Journal: Drug Discov Today Technol ISSN： 1740-6749

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Cited

47 in total

1. In silico work flow for scaffold hopping in Leishmania.

Authors: Barnali Waugh; Ambarnil Ghosh; Dhananjay Bhattacharyya; Nanda Ghoshal; Rahul Banerjee
Journal: BMC Res Notes Date: 2014-11-17

2. Focused enumeration and assessing the structural diversity of scaffold libraries: conformationally restricted bicyclic secondary diamines.

Authors: Oleksandr O Grygorenko; Roman Prytulyak; Dmitriy M Volochnyuk; Volodymyr Kudrya; Oleksiy V Khavryuchenko; Igor V Komarov
Journal: Mol Divers Date: 2012-07-03 Impact factor: 2.943

3. Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data.

Authors: Elizabeth A Kennewell; Peter Willett; Pierre Ducrot; Claude Luttmann
Journal: J Comput Aided Mol Des Date: 2006-10-13 Impact factor: 3.686

4. Structure-Based Design and Synthesis of an Isozyme-Selective MTHFD2 Inhibitor with a Tricyclic Coumarin Scaffold.

Authors: Junya Kawai; Masahiro Ota; Hitoshi Ohki; Tadashi Toki; Makoto Suzuki; Takashi Shimada; Satoshi Matsui; Hidekazu Inoue; Chika Sugihara; Norikazu Matsuhashi; Yumi Matsui; Sachiko Takaishi; Kiyoshi Nakayama
Journal: ACS Med Chem Lett Date: 2019-05-24 Impact factor: 4.345

Scaffold hopping.

1. In silico work flow for scaffold hopping in Leishmania.

2. Focused enumeration and assessing the structural diversity of scaffold libraries: conformationally restricted bicyclic secondary diamines.

3. Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data.

4. Structure-Based Design and Synthesis of an Isozyme-Selective MTHFD2 Inhibitor with a Tricyclic Coumarin Scaffold.

5. Analysis and use of fragment-occurrence data in similarity-based virtual screening.

6. ParaFrag--an approach for surface-based similarity comparison of molecular fragments.

Review 7. Scaffold-hopping as a strategy to address metabolic liabilities of aromatic compounds.

8. Molecular Scaffold Hopping via Holistic Molecular Representation.

9. Discovery of new photoactivatable diaryltetrazoles for photoclick chemistry via 'scaffold hopping'.

10. ROCS-derived features for virtual screening.