A novel conformation optimization model and algorithm for structure-based drug design

DOI10.1007/S10910-008-9454-8MaRDI QIDQ1028034zbMATH OpenOpenAlexFDO

Authors Ling Kang, Honglin Li, Hualiang Jiang, Xicheng Wang, Xiaoyu Zhao

Publication date 30 June 2009

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-008-9454-8

zbMATH Keywords

genetic algorithminformation entropymolecular dockingmulti-scale optimization modelresidue groups

Mathematics Subject Classification ID

Medical applications (general) (92C50) Approximation methods and heuristics in mathematical programming (90C59) Biochemistry, molecular biology (92C40)

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(6)

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• Augmented ant colony algorithm for virtual drug discovery
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• A combination of numeric genetic algorithm and tabu search can be applied to molecular docking
• Random drift particle swarm optimisation algorithm for highly flexible protein-ligand docking
• Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors

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• SYBYL

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