Abstract
Today, cheminformatics offers a versatile toolbox that can provide guidance to researchers in natural product-based drug discovery [1]. The first part of this contribution will provide an overview of the most relevant in silico tools and discuss their scope and limitations in the context of bioactivity, ADME and toxicity prediction. The second part will focus on a recent study in which we tested the capacity of computational methods to predict the macromolecular targets of structurally complex natural products [2]. The third part will be dedicated to the study of natural product ring systems and how computational tools can boost the further exploration of these structural motifs in drug discovery.
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