3D-QSAR – Applications, Recent Advances, and Limitations

Three-dimensional quantitative structure–activity relationship (3D-QSAR) techniques are the most prominent computational means to support chemistry within drug design projects where no three-dimensional structure of the macromolecular target is available. The primary aim of these techniques is to establish a correlation of biological activities of a series of structurally and biologically characterized compounds with the spatial fingerprints of numerous field properties of each molecule, such as steric demand, lipophilicity, and electrostatic interactions. The number of 3D-QSAR studies has exponentially increased over the last decade, since a variety of methods are commercially available in user-friendly, graphically guided software. In this chapter, we will review recent advances, known limitations, and the application of receptor-based 3D-QSAR