When generating a large library of compounds to use in molecular modeling and cheminformatics, it is usually important to prepare the compounds before further use or analysis. a) Describe the following compound preparation steps and discuss why and when that particular preparation can be important. 1) Generation of tautomers. 2) Generation of low-energy conformations.
When generating a large library of compounds to use in molecular modeling and cheminformatics, it is usually important to prepare the compounds before further use or analysis. a) Describe the following compound preparation steps and discuss why and when that particular preparation can be important. 1) Generation of tautomers. 2) Generation of low-energy conformations.
Chemistry
10th Edition
ISBN:9781305957404
Author:Steven S. Zumdahl, Susan A. Zumdahl, Donald J. DeCoste
Publisher:Steven S. Zumdahl, Susan A. Zumdahl, Donald J. DeCoste
Chapter1: Chemical Foundations
Section: Chapter Questions
Problem 1RQ: Define and explain the differences between the following terms. a. law and theory b. theory and...
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Transcribed Image Text:When generating a large library of
compounds to use in molecular modeling
and cheminformatics, it is usually important
to prepare the compounds before further
use or analysis.
a) Describe the following compound
preparation steps and discuss why and when
that particular preparation can be important.
1) Generation of tautomers.
2) Generation of low-energy conformations.
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