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 Discovery
3 posts
Simplified Molecular Input-Line Entry System and International Chemical Identifier in the QSAR Analysis of StyrylquinolineDerivatives as HIV-1 Integrase Inhibitors Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Giuseppina Gini First published: 26 February 2011 https://doi.org/10.1111/j.1747-0285.2011.01109.x The simplified molecular input-line entry system (SMILES) and IUPAC International Chemical Identifier (InChI) were examined […]
CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology Jiangyong Gu, Yuanshen Gui, Lirong Chen, Gu Yuan & Xiaojie Xu Journal of Cheminformatics volume 5, Article number: 51 (2013) Abstract Background: Cardiovascular disease (CVD) is the leading cause of death and associates with multiple risk factors. Herb […]