Abstract:
:The concept of chemoisosterism of protein environments is introduced as the complementary property to bioisosterism of chemical fragments. In the same way that two chemical fragments are considered bioisosteric if they can bind to the same protein environment, two protein environments will be considered chemoisosteric if they can interact with the same chemical fragment. The basis for the identification of chemoisosteric relationships among protein environments was the increasing amount of crystal structures available currently for protein-ligand complexes. It is shown that one can recover the right location and orientation of chemical fragments constituting the native ligand in a nuclear receptor structure by using only chemoisosteric environments present in enzyme structures. Examples of the potential applicability of chemoisosterism in fragment-based drug discovery are provided.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Jalencas X,Mestres Jdoi
10.1021/ci3002974subject
Has Abstractpub_date
2013-02-25 00:00:00pages
279-92issue
2eissn
1549-9596issn
1549-960Xjournal_volume
53pub_type
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