Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery
Link
http://link.springer.com/content/pdf/10.1007/s10822-019-00225-9.pdf
Reference41 articles.
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3. Allen SE, Dokholyan NV, Bowers AA (2016) Dynamic docking of conformationally constrained macrocycles: methods and applications. ACS Chem Biol 11(1):10–24
4. Anighoro A, de Leon AD, Bajorath J (2016) Predicting bioactive conformations and binding modes of macrocycles. J Comput Aided Mol Des 30(10):841–849
5. Basit S, Ashraf Z, Lee K, Latif M (2017) First macrocyclic 3(rd)-generation ALK inhibitor for treatment of ALK/ROS1 cancer: clinical and designing strategy update of lorlatinib. Eur J Med Chem 134:348–356
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