TestBio: An In Silico Tool for the Estimation of Phytocomplex Bioactivity

Abstract

Alessandro Careglio

TestBio is an in silico tool designed for the rapid estimation of phytocomplex bioactivity, with applications in medicinal plant re- search. The tool utilizes SMILES inputs of components, calculates molecular fingerprints, and compares them against a library of 1700 bioactive compounds using the Tanimoto coefficient [1]. It generates similarity scores, target information, and predict- ed bioactivities. TestBio visualizes data through interactive graphs, including scatter plots, bar charts, box plots, and network graphs, for similarity analysis, target frequencies, and compound-target interactions. Implemented in Python with libraries such as pandas, RDKit, matplotlib, and plotly, TestBio offers an efficient platform for preliminary in silico screening of phytocomplex bioactivity, supporting the identification of bioactive compounds from plant extracts and accelerating research in the field.

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