Evaluation of 3-Dimensionality in Approved and Experimental Drug Space.

ABSTRACT: The 3-dimensional (3D) structure of therapeutics and other bioactive molecules is an important factor in determining the strength and selectivity of their protein-ligand interactions. Previous efforts have considered the strain introduced and tolerated through conformational changes induced upon protein binding. Herein, we present an analysis of 3-dimentionality for energy-minimized structures from the DrugBank and ligands bound to proteins identified in the Protein Data Bank (PDB). This analysis reveals that the majority of molecules found in both the DrugBank and the PDB tend toward linearity and planarity, with few molecules having highly 3D conformations. Decidedly 3D geometries have been historically difficult to achieve, likely due to the synthetic challenge of making 3D organic mole

SUBMITTER: Prosser KE 

PROVIDER: S-EPMC7294711 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature