Chemoisosterism in the proteome.

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 Model

authors

Jalencas X,Mestres J

doi

10.1021/ci3002974

subject

Has Abstract

pub_date

2013-02-25 00:00:00

pages

279-92

issue

2

eissn

1549-9596

issn

1549-960X

journal_volume

53

pub_type

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