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1. jcheminf.biomedcentral.com › articles › 10Craig plot 2.0: an interactive navigation in the substituent ...

   jcheminf.biomedcentral.com › articles › 10

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   Jan 28, 2020 · 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 ...

   • Author: Peter Ertl
   • Email: peter.ertl@novartis.com

   • Publish Year: 2020

2. peter-ertl.com › molecular › substituentsCraig Plot 2.0 - Peter Ertl

   peter-ertl.com › molecular › substituents

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   Craig plot 2.0 by Peter Ertl. click the point to select it. shift click to "glue" the molecule image to the point. use the option menu (the cogged wheel) to select subset of substituents based on their type, attachment point, size etc and set other options. use the menu items top left to clean the selection or download the selected substituents.

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4. www.youtube.com › watchCRAIG PLOT QSAR LECTURE 3 - YouTube

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   Apr 3, 2020 · About Press Copyright Contact us Creators Advertise Developers Terms Privacy Policy & Safety How YouTube works Test new features NFL Sunday Ticket Press Copyright ...

   • Video Duration: 5 min
   • Views: 3.3K

   • Author: PHARM SHINE HD

5. pubmed.ncbi.nlm.nih.gov › 199298263D-QSAR in drug design--a review - PubMed

   pubmed.ncbi.nlm.nih.gov › 19929826

   Abstract. Quantitative structure-activity relationships (QSAR) have been applied for decades in the development of relationships between physicochemical properties of chemical substances and their biological activities to obtain a reliable statistical model for prediction of the activities of new chemical entities.

   • Author: Jitender Verma, Vijay M. Khedkar, Evans C. Coutinho

   • Publish Year: 2010

6. alpha.chem.umb.edu › chemistry › ch458Medicinal Chemistry/ CHEM 458/658 Chapter 3- SAR and QSAR

   alpha.chem.umb.edu › chemistry › ch458

   (QSAR) • Hansch analysis Accuracy : - Greater number of analogs – n=5x (x= number of parameters) - biological data - the choice of parameters Use: - Asses the factors controlling the activity - predict optimum activity (ideal parameter values) Sources of parameters - CRC, CAS, Merck Index, etc.

   • File Size: 1MB

   • Page Count: 37

7. www.researchgate.net › publication › 338866002_Craig(PDF) Craig plot 2.0: an interactive navigation in the ...

   www.researchgate.net › publication › 338866002_Craig

   Jan 28, 2020 · 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...

8. People also ask

   What is the Craig plot in bioisosteric chemistry?

   • The Craig plot was quite simple but efficient approach to the identification of bioisosteric substituents. Another classical medicinal chemistry technique used to navigate the substituent property space was introduced by Topliss [ 3 ].

   Craig plot 2.0: an interactive navigation in the substituent

   jcheminf.biomedcentral.com/articles/10.1186/s13321-020-0412-1

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   How did Hansch & Fujita contribute to QSAR?

   • This idea, extended and introduced into the QSAR field by Hansch and Fujita followed up by the decision schemes of Craig [4, 5] and Topliss proved to be the major breakthroughs in our understanding of the relationship between electronic and hydrophobic substituent properties and the biological activity of the parent molecules. ...

   Craig plot 2.0: an interactive navigation in the substituent

   www.researchgate.net/publication/338866002_Craig_plot_20_an_interactive_navigation_in_the_substituent_bioisosteric_space

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   What does QSAR stand for?

   • Quantitative structure-activity relationships (QSAR) have been applied for decades in the development of relationships between physicochemical properties of chemical substances and their biological activities to obtain a reliable statistical model for prediction of the activities of new chemical ent …

   3D-QSAR in drug design--a review - PubMed

   pubmed.ncbi.nlm.nih.gov/19929826/

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   Are Hammett constants useful in QSAR?

   • In the early days of QSAR, the experimental Hammett σ constants were used directly as descriptors in equations correlating the biological activity with the substituent effects. Soon, however, it became evident that this procedure had several drawbacks.

   A Web Tool for Calculating Substituent Descriptors Compatible with

   chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cmtd.202200041

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9. chemistry-europe.onlinelibrary.wiley.com › doi › 10A Web Tool for Calculating Substituent Descriptors Compatible ...

   chemistry-europe.onlinelibrary.wiley.com › doi › 10

   Aug 30, 2022 · This idea, extended and introduced into the QSAR (Quantitative structure–activity relationship) field by Hansch and Fujita, 1 - 3 and followed up by the decision schemes of Craig 4, 5 and Topliss 6 proved to be the major breakthrough in our understanding of the relationship between electronic and hydrophobic substituent properties and the biolog...