In Silico Medicinal Chemistry: Computational Methods to Support Drug Design
CHAPTER 7: Topographical Descriptors
Published:30 Oct 2015
Special Collection: 2015 ebook collection
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Descriptors of molecular shape are very powerful descriptors in many different applications in computational drug discovery. One particular benefit, over topological descriptors, is that they tend to not over represent the underlying chemical structure in their representation, making them eminently applicable for identifying functionally similar, but structurally different structures. However, as with all methods, conformers do have their limitations. The formal pharmacophore is introduced along with general characteristics of pharmacophore methods, including methods of generation. The conformer problem will be discussed in terms of matching appropriate shapes of molecules and possible remedies to overcome these challenges. Lastly, a number of topographical descriptors will be introduced in brief.