Abstract

Bioisosteric replacement is a standard technique that is used in medicinal chemistry to design analogs of bioactive molecules with similar biological activity and with additional improved characteristics. Successful application of this technique relies on a good knowledge of physicochemical properties of common organic substituents and an efficient way to navigate their space. In this study the properties of the most common substituents present in bioactive molecules are analysed and a freely-available web tool https://bit.ly/craigplot that allows visualization, analysis and selection of bioisosteric substituents is presented.

Details

Title
Craig plot 2.0: an interactive navigation in the substituent bioisosteric space
Author
Ertl, Peter 1   VIAFID ORCID Logo 

1  Novartis Institutes for BioMedical Research, Basel, Switzerland (GRID:grid.419481.1) (ISNI:0000 0001 1515 9979) 
Publication year
2020
Publication date
Jan 2020
Publisher
Springer Nature B.V.
e-ISSN
1758-2946
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1186/s13321-020-0412-1
ProQuest document ID
2347101119
Copyright
Journal of Cheminformatics is a copyright of Springer, (2020). All Rights Reserved. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.