Exploring the Biologically Relevant Chemical Space for Drug Discovery

2013 ◽  
Vol 53 (11) ◽  
pp. 2820-2828 ◽  
Author(s):  
Zhi-Luo Deng ◽  
Cai-Xia Du ◽  
Xiao Li ◽  
Ben Hu ◽  
Zheng-Kun Kuang ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Chemical Space ◽  
Biologically Relevant ◽  
Biologically Relevant Chemical Space

scholarly journals Natural product fragment combination to performance-diverse pseudo-natural products

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Michael Grigalunas ◽  
Annina Burhop ◽  
Sarah Zinken ◽  
Axel Pahl ◽  
José-Manuel Gally ◽  
...  
Keyword(s):  
Natural Products ◽  
Product Design ◽  
Natural Product ◽  
Chemical Space ◽  
Biological Evaluation ◽  
Product Structure ◽  
Biologically Relevant ◽  
Biologically Relevant Chemical Space

AbstractNatural product structure and fragment-based compound development inspire pseudo-natural product design through different combinations of a given natural product fragment set to compound classes expected to be chemically and biologically diverse. We describe the synthetic combination of the fragment-sized natural products quinine, quinidine, sinomenine, and griseofulvin with chromanone or indole-containing fragments to provide a 244-member pseudo-natural product collection. Cheminformatic analyses reveal that the resulting eight pseudo-natural product classes are chemically diverse and share both drug- and natural product-like properties. Unbiased biological evaluation by cell painting demonstrates that bioactivity of pseudo-natural products, guiding natural products, and fragments differ and that combination of different fragments dominates establishment of unique bioactivity. Identification of phenotypic fragment dominance enables design of compound classes with correctly predicted bioactivity. The results demonstrate that fusion of natural product fragments in different combinations and arrangements can provide chemically and biologically diverse pseudo-natural product classes for wider exploration of biologically relevant chemical space.

ChemGPS-NP – tuned for navigation in biologically relevant chemical space

Planta Medica ◽  
2006 ◽  
Vol 72 (11) ◽  
Author(s):  
J Larsson ◽  
J Gottfries ◽  
S Muresan ◽  
L Bohlin ◽  
A Backlund
Keyword(s):  
Chemical Space ◽  
Biologically Relevant ◽  
Biologically Relevant Chemical Space

scholarly journals Sulfonimidamides and Imidosulfuric Diamides: Compounds from an Underexplored Part of Biologically Relevant Chemical Space

2019 ◽  
Vol 25 (28) ◽  
pp. 6852-6852
Author(s):  
Sergiy V. Zasukha ◽  
Vadim M. Timoshenko ◽  
Andrey A. Tolmachev ◽  
Valentyna O. Pivnytska ◽  
Oleksii Gavrylenko ◽  
...  
Keyword(s):  
Chemical Space ◽  
Biologically Relevant ◽  
Biologically Relevant Chemical Space

ChemGPS-NP:  Tuned for Navigation in Biologically Relevant Chemical Space

2007 ◽  
Vol 70 (5) ◽  
pp. 789-794 ◽  
Author(s):  
Josefin Larsson ◽  
Johan Gottfries ◽  
Sorel Muresan ◽  
Anders Backlund
Keyword(s):  
Chemical Space ◽  
Biologically Relevant ◽  
Biologically Relevant Chemical Space
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