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The results suggest that the developed SVR model is highly predictive and provides medicinal chemists a useful in silico tool to facilitate design and synthesis of novel compounds with optimal drug-like properties, and thus accelerate the lead optimization in drug discovery.
The series was developed with a goal of finding compounds with optimal drug-like properties.
It can be an aid for the efficient design and synthesis of compounds with optimal physicochemical properties.
With the Xevo TQ-S instrument from Waters, superior sensitivity in HILIC was noticed for 85% of the compounds with optimal conditions (i.e., pH 3 and 1000 μL/min), whereas at sub-optimal conditions (i.e. pH 6 and 300 μL/min), it represented less than 50%.
Future analysis and modification of our compounds will advance insight into the colchicine site-drug interaction and promise to result in new anticancer compounds with optimal performance and, possibly, minimal toxicity.
Thus, establishing the methods for the effective screening of compounds with optimal ADME properties is of obvious necessity.
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Such exclusive scaffolds should be explored further for lead compound development with optimal potency and selectivity.
The thiomorpholine dioxide (TMD) 20 emerged from this study as a compound with the optimal antiviral activity and an acceptable pharmacokinetic profile in the C-28 amine series.
Meanwhile, a compound 2D controller with optimal performance is designed.
Almost all compounds exhibited moderate antitumor activity with optimal IC50 value of 0.89 ± 0.07 μM in MCF-7 cells.
With the therapeutic targets, the optimal compounds with expected effects can be designed and new indications of old drugs may be discovered.
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CEO of Professional Science Editing for Scientists @ prosciediting.com