Rational drug design of antineoplastic agents using 3D-QSAR, cheminformatic, and virtual screening approaches
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Background: Computer-Aided Drug Design has strongly accelerated the development of novel antineoplastic agents by helping in the hit identification, optimization, and evaluation. Results: Computational approaches such as cheminformatic search, virtual screening, pharmacophore modeling, molecular docking and dynamics have been developed and applied to explain the activity of bioactive molecules, design novel agents, increase the success rate of drug research, and decrease the total costs of drug discovery. Similarity searches and virtual screening are used to identify molecules with an increased probability to interact with drug targets of interest, while the other computational approaches are applied for the design and evaluation of molecules with enhanced activity and improved safety profile. Conclusion: In this review are described the main in silico techniques used in rational drug design of antineoplastic agents and presented optimal combinations of computational methods for design of more efficient antineoplastic drugs.
Vucicevic , J , Nikolic , K & Mitchell , J B O 2019 , ' Rational drug design of antineoplastic agents using 3D-QSAR, cheminformatic, and virtual screening approaches ' , Current Medicinal Chemistry , vol. 26 , no. 21 , pp. 3874-3889 . https://doi.org/10.2174/0929867324666170712115411
Current Medicinal Chemistry
© 2017 Bentham Science Publishers. This work has been made available online in accordance with the publisher’s policies. This is the author created accepted version manuscript following peer review and as such may differ slightly from the final published version. The final published version of this work is available at: https://doi.org/10.2174/0929867324666170712115411
DescriptionSupport was kindly provided by the EU COST Action CM1406 and CA15135. KN and JV kindly acknowledge national project number 172033 supported by the Ministry of Education, Science and Technological Development of the Republic of Serbia.
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