VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines

Smieško, Martin; Vedani, Angelo

doi:10.1007/978-1-4939-3609-0_7

Cited by 6 publications

(1 citation statement)

References 12 publications

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“…This set of proteins are known or suspected to trigger adverse effects and include 10 nuclear hormone receptors (NHR). These predictions are made by a combination of flexible docking with multi-dimensional QSAR [68,69]. It may appear that such predictions are not important as the comprehensive in vitro study of 615 drugs did not find a significant number of drugs that interact with the NHR.…”

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confidence: 99%

The Benefits of In Silico Modeling to Identify Possible Small-Molecule Drugs and Their Off-Target Interactions

Zloh

Kirton

2018

Future Med. Chem.

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The research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative platforms. The evolution of computational approaches is driven by the essential criteria that a drug molecule has to fulfill, from the affinity to targets to minimal side effects while having adequate absorption, distribution, metabolism, and excretion (ADME) properties. A combination of ligand- and structure-based drug development approaches is already used to obtain consensus predictions of small molecule activities and their off-target interactions. Further integration of these methods into easy-to-use workflows informed by systems biology could realize the full potential of available data in the drug discovery and reduce the attrition of drug candidates.

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confidence: 99%