Tse, Ching-ManChing-ManTseLi, Hong jianHong jianLiProf. LEUNG Kwong SakLee, Kin-HongKin-HongLeeWong, Man-HonMan-HonWong2023-03-222023-03-222011Proceedings of the International Conference on Information Visualisation, pp. 226 - 231, 2011 Article number 6004005978-076954476-210939547http://hdl.handle.net/20.500.11861/7531Discovering new drugs for emerging diseases has been a challenging task. There are numerous drug design techniques including fragment-based and diversity-oriented methods but their accuracies and efficiencies are low. By incorporating visualisation, biomedical experts can interact with the process to produce drug-like ligands more efficiently. The paper presents an interactive drug design algorithm which generates lead candidates against a protein. A set of drug candidates, created by an in house fragment-based method and docked on the target protein, are visualised in the virtual reality settings. Biomedical experts can investigate and select some of the ligands for further processing, aided with distance and bonding information. It also assists the user to drag and rotate the ligand to the binding site they find suitable. The algorithm runs iteratively and improves the quality of lead candidates every step. The paper compares the quality of resulting ligands between interactive and automatic approaches. © 2011 IEEE.enVirtuallyDrug DesignInteraction DesignVirtual Reality DesignDrug DiscoveryTarget ProteinsAlgorithm DesignAutomatic ApproachVirtual Reality SettingMolecular WeightSmall MoleculesHydrogenationProtein Data BankNumber Of MoleculesEvolutionary AlgorithmsFitness FunctionLead CompoundsChemical SpaceSet Of MoleculesProtein Data Bank FormatSmall Number Of MoleculesAutomatic ProgramUser DecisionsDrug-Like CompoundsStandard 3DUser FeedbackGlycogen Synthase Kinase 3Docking ProgramMolecular Weight Of MoleculesConference Paper10.1109/IV.2011.72