Computational protocol: Pharmacokinetic and Toxicological Evaluation of a Zinc Gluconate-Based Chemical Sterilant Using In Vitro and In Silico Approaches

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Protocol publication

[…] We used a modular toxicological predictive QSAR framework algorithm (LAZAR in silico toxicology, https://lazar.in-silico.ch/predict) [] based on similarity of chemical alerts. To perform the toxicological prediction in LAZAR, we designed zinc gluconate chemical structure using ChemDraw and obtained the SMILE string. With the SMILE string, we predicted absorption, distribution, metabolism, excretion, and toxicological parameters (ADMET) based on QSAR similarity, using the pharmacokinetic algorithm pkCSM (http://bleoberis.bioc.cam.ac.uk/pkcsm/prediction) []. […]

Pipeline specifications

Software tools lazar, ChemDraw, pkCSM
Application Drug design
Diseases Animal Diseases