In Silico Approaches in Pesticides

Pesticides are substances technologically developed to be used in the field. According to the National Pesticide Information Center, it is a chemical substance or biological agent that is intended to prevent, destroy, repel or mitigate any “pest” and they are classified by different types as herbicides, insecticides and fungicides. Despite being widely used, pesticides can be toxic and harmful to human health and other factors related to the environment. Due to the fact that they have these characteristics, the use of computational tools can help to develop increasingly specific and less toxic pesticides. Studies such as molecular docking and ADMETox properties are important allies in these cases, allowing the development of increasingly better agricultural pesticides in relation to combating the causative agents and less harmful to society. This chapter is intended to cover in silico methodologies described in the literature that were used for the development of a pesticide and which properties must be observed to avoid the development of problems in relation to human beings and the environment.