Recent Advances in the Assessment of Druglikeness Using 2D-Structural Descriptors
- Authors: Hariharan Rajesh1,2, Lakshminarasimhan Rajagopalan3, Vellarkad N. Viswanadhan4
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View Affiliations Hide Affiliations1 Department of Computational Chemistry, Jubilant Biosys Limited, Bangalore 560 022, India 2 Shanmugha Arts, Science, Technology, and Research Academy, Thanjavur 613 402, TN, India 3 Department of Computational Chemistry, Jubilant Biosys Limited, Bangalore 560 022, India 4 Department of Computational Chemistry, Jubilant Biosys Limited, #96, Industrial Suburb, 2nd Stage, Yeshwantpur, Bangalore 560 022, India
- Source: Advances in Mathematical Chemistry and Applications: Volume 1 Revised Edition , pp 282-302
- Publication Date: October 2015
- Language: English
Recent Advances in the Assessment of Druglikeness Using 2D-Structural Descriptors, Page 1 of 1
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A review of methods employed for the assessment of druglikeness using 2D structural and atom type descriptors is presented. These methods are classified as Druglike Filters (DLFs) and Druglike Indices (DLIs), depending on the characterization of druglikeness, using known drug and non-drug databases. The DLF methods specify a set of rules based on calculated property distributions, whereas the DLI methods aim to assess druglikeness through a single number derived from multiple descriptors. A review of ranges calculated from property profiles of known drugs is given, along with a careful re-assessment for twenty five descriptors based on an analysis of a recent drug database. A discussion of future direction for the development and utility of these approaches is presented.
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