A well-designed compound library contains a broad range of truly stored chemicals and/or virtual compounds, which can meet majority requirements and truly jump-start the search for new drugs. In addition, such compound library or chemical library is able to provide comprehensive associated data of the stored chemicals, including chemical structure, purity, quantity, and physicochemical properties. Generally, a compound library is mainly composed by a series of 2D or 3D representations of compounds which can be applied for various purpose through the computational approaches. The two approaches (experimental for real compound libraries and computational for virtual compound libraries) are complementary to each other during drug discovery and development.
There are two design strategies are widely used:
The primary purpose of diversity-oriented design is to obtain a library has a highly diverse set of chemical compounds, so that increasing the likelihood of query molecules will “hit” one or more novel target compounds. For example, skeletal diversity is a strategy to maximize their changes in 3D shape, electrostatics, or molecular properties by selecting the core, backbone, or scaffold elements of chemical compounds. During such kind of screening method runs, a range of molecular conformations is sampled post maximizing the 3D spatial arrangements of atoms and/or functional groups in molecules. Molecular property diversity represents another important strategy for producing compound diversity.
Unlike the previous ones, target-oriented design is a method that primarily focused on specific chemotypes, molecular species, or classes of compounds, which leads to focused libraries with a limited number of clear compounds. Target-oriented design generally involves a series of methods including 3D shapes, 3D electrostatics, pharmacophore models, and molecular descriptors to generate the focused libraries. During the construction of the targeted library, a common design method is utilizing the combined method and the conformational development of lead compounds to obtain existing drug leads and generate analogues in the chemical space. The resulting compounds libraries include analogues of lead compounds that can be used in additional screens for novel leads.
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