The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions
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.
Item Type | Article |
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Additional information | Accepted for publication in a future issue of Future Medicinal Chemistry. |
Keywords | computer-aided drug design, molecular docking, off-target interactions, target fishing, molecular medicine, pharmacology, drug discovery |
Date Deposited | 15 May 2025 13:36 |
Last Modified | 04 Jun 2025 17:07 |
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