Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation Laura Guasch, Megan L. Peach, and Marc C. Nicklaus https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7724503/ J Org Chem. 2015 Oct 16; 80(20): 9900-9909. Abstract: Warfarin, an important anticoagulant drug, can exist in solution in 40 distinct tautomeric forms through both prototropic tautomerism and ring chain […]
InChI Tag: Drug Design
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InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance European Journal of Medicinal Chemistry Volume 45, Issue 4, April 2010, Pages 1387-1394 Abstract: The International Chemical Identifier (InChI) has been used to construct InChI-based optimal descriptors to model the binding affinity for fullerene[C60]-based inhibitors of human […]