In Silico Modeling as a Tool to Predict and Characterize Plant Toxicity

Publication: Poisonous Plants and Phytochemicals in Drug Discovery
Software: ADMET Predictor®


One of the greatest challenges encountered during the manufacture of drugs is the high level of toxicity, which can have adverse effects on the environment, humans, plants, and animals. It also constitutes one of the major steps utilized during the process of designing a drug. Most of the time, animal models have been employed to evaluate toxicity by means of in vivo studies, but these have such challenges as financial constraints and the need for ethics approval and they require large amounts of time for the validation of results. The application of computational techniques to assess levels of toxicity is a sustainable method. In silico toxicology constitutes a type of toxicity evaluation that can be utilized for the visualization, prediction, and simulation of toxicity levels of chemicals. This also complements other techniques used in the assessment of toxicity of drugs. This chapter provides a holistic review of the merits, disadvantages, types of algorithms, and recent as well as novel computational techniques used in the determination of predictive projections and the evaluation of toxicity of drugs. New directions and recommendations that could enhance in silico toxicology and prediction models have also been discussed.

By Charles Oluwaseun Adetunji, William Peter Mitembo, Chukwuebuka Egbuna and G.M. Narasimha Rao