ABSTRACT

In silico modeling, a common term used to describe computer-assisted molecular modeling, has been used to make remarkable advances in mechanistic drug design and in the discovery of new potential bioactive chemical entities in recent years.1-3 The goal of this chapter is to focus on new, next-generation computer techniques of molecular modeling to show researchers in the eld of arthropod repellents how information on the three-dimensional (3D) structure of small molecules can facilitate the identication, design, and synthesis of repellents through structural activity relationships (SARs) (Figure 4.1). The emphasis is primarily on discussing three recent research approaches of in silico modeling, (1) molecular overlay, (2) articial neural network (ANN) modeling, and (3) pharmacophore development, focusing on specic sets of arthropod repellents.