1、药物化学合成研究Current trends in antimicrobial agent research: chemo- and bioinformatics approachesReview ArticleDrug Discovery TodayDatabases and chemo- and bioinformatics tools that contain genomic, proteomic and functional information have become indispensable for antimicrobial drug research. The combin
2、ation of chemoinformatics tools, bioinformatics tools and relational databases provides means of analyzing, linking and comparing online search results. The development of computational tools feeds on a diversity of disciplines, including mathematics, statistics, computer science, information techno
3、logy and molecular biology. The computational approach to antimicrobial agent discovery and design encompasses genomics, molecular simulation and dynamics, molecular docking, structural and/or functional class prediction, and quantitative structureactivity relationships. This article reviews progres
4、s in the development of computational methods, tools and databases used for organizing and extracting biological meaning from antimicrobial research.Article OutlineIntroductionBioinformatics databases and resources for antimicrobials researchBioinformatics analysis tools and methods for antimicrobia
5、l research ProgramsGenomics and target discoveryStructure-based drug design methods QSAR methodsArtificial neural networksFuzzy logic modelingMolecular simulations and dynamicsConcluding remarksAcknowledgementsDesign verification and validation in product lifecycleOriginal Research ArticleCIRP Annal
6、s - Manufacturing TechnologyThe verification and validation of engineering designs are of primary importance as they directly influence production performance and ultimately define product functionality and customer perception. Research in aspects of verification and validation is widely spread rang
7、ing from tools employed during the digital design phase, to methods deployed for prototype verification and validation. This paper reviews the standard definitions of verification and validation in the context of engineering design and progresses to provide a coherent analysis and classification of
8、these activities from preliminary design, to design in the digital domain and the physical verification and validation of products and processes. The scope of the paper includes aspects of system design and demonstrates how complex products are validated in the context of their lifecycle. Industrial
9、 requirements are highlighted and research trends and priorities identified.Article Outline1. Introduction2. Motivation, scope and definitions of verification and validation methods and technologies 2.1. Motivation2.2. Scope of the keynote paper 2.2.1. A framework for design verification and validat
10、ion2.2.2. Keynote scope2.3. Definitions of verification and validation3. International standards related to product and process design in the lifecycle perspective 3.1. Standards for representing product information3.2. Standards for representing manufacturing processes3.3. Standards for representin
11、g manufacturing resources3.4. Standards for preserving design verification knowledge4. Verification and validation in the early stages of design capture intent and confirm requirements 4.1. Product idea validation and market analysis4.2. Quality function deployment4.3. Functional decomposition and f
12、low analysis4.4. The use of key characteristics in early design4.5. Design for X5. Design verification and validation in the digital environment 5.1. Digital mock-up5.2. Tolerance analysis and optimisation 5.2.1. Modelling assembly tolerances5.2.2. Digital tolerancing methods and tolerance optimisat
13、ion5.3. Features for machining CAD/CAM/CAPP verification5.4. Virtual assembly modelling and simulation 5.4.1. Digital tooling and fixturing for assembly5.4.2. Stream-of-variation modelling and design synthesis5.5. Digital measurement modelling and planning 5.5.1. Measurement and inspection planning
14、techniques5.5.2. Metrology process modelling for verification planning5.5.3. Measurement and inspection equipment selection5.6. Computational and virtual methods for functional product verification and optimisation 5.6.1. Structural function verification and finite elements analysis5.6.2. Design fun
15、ction verification using computational fluid dynamics6. Physical product and process verification and validation 6.1. Product design physical verification and validation 6.1.1. Dimensional and shape verification and validation6.1.2. Design structure mapping and hidden features6.1.3. Measurement equi
16、pment deployment6.2. Product testing and validation 6.2.1. Mechanical design testing6.2.2. Flow related physical verification and validation6.3. Physical process verification and validation 6.3.1. Statistical process control and Taguchis robust design6.3.2. Six sigma and root cause analysis6.4. Enab
17、ling verification technologies7. Verification of systems and networks 7.1. Discrete event modelling and simulation7.2. RFID methods for the verification of production logistics 7.2.1. Managing information loss in product manufacture8. Methods for the lifecycle verification of complex products 8.1. E
18、nabling technologies and standards for product lifecycle management8.2. Verification and validation of complex products in the context of the lifecycle9. Key future requirements and trends 9.1. PLM and international standards9.2. GD&T and measurement uncertainty9.3. Verification modelling and planni
19、ng9.4. Early design verification in the digital domain10. Concluding commentsAcknowledgementsReferencesCurrent developments of computer-aided drug designReview ArticleJournal of the Taiwan Institute of Chemical EngineersThe continuous advancement in molecular biology and information technology aided
20、 the development of a rich molecular simulation repertoire that can be applied in system biology, proteomics, molecular biology, bioinformatics, and materials science. We attempt to introduce the latest developments in drug design based on computational techniques, including protein structure modeli
21、ng, docking, binding site prediction, quantitative structureactivity relationship (QSAR), and molecular dynamics simulation. Furthermore, a brief discussion on current docking issues, including accuracy of protein structure and proteinligand interaction, is also included. Weight equation and rules a
22、nd a new concept on flexibility are also described here as possible solution for these issues.Article Outline1. Introduction2. Structure-based drug design 2.1. Protein structure determination 2.1.1. Homology modeling2.1.2. Folding recognition2.1.3. Ab initio protein modeling2.1.4. Hot spot predictio
23、n2.2. Docking 2.2.1. Autodock2.2.2. CDOCKER2.2.3. Flexible docking2.2.4. LigandFit2.2.5. Transmembrane protein modeling2.3. Binding free energy2.4. Flexibility of proteinligand complex2.5. De novo evolution3. Ligand-based drug design 3.1. Quantitative structureactivity relationship (QSAR) 3.1.1. CoM
24、FA3.1.2. CoMSIA4. Molecular dynamics simulations5. Sample course syllabuses6. ConclusionAcknowledgementsReferencesICAS-PAT: A software for design, analysis and validation of PAT systemsOriginal Research ArticleComputers & Chemical EngineeringIn chemicals based product manufacturing, as in pharmaceut
25、ical, food and agrochemical industries, efficient and consistent process monitoring and analysis systems (PAT systems) have a very important role. These PAT systems ensure that the chemicals based product is manufactured with the specified end product qualities. In an earlier article, Singh et al. S
26、ingh, R., Gernaey, K. V., Gani, R. (2009). Model-based computer-aided framework for design of process monitoring and analysis systems. Computers & Chemical Engineering, 33, 2242 proposed the use of a systematic model and data based methodology to design appropriate PAT systems. This methodology has
27、now been implemented into a systematic computer-aided framework to develop a software (ICAS-PAT) for design, validation and analysis of PAT systems. Two supporting tools needed by ICAS-PAT have also been developed: a knowledge base (consisting of process knowledge as well as knowledge on measurement
28、 methods and tools) and a generic model library (consisting of process operational models). Through a tablet manufacturing process example, the application of ICAS-PAT is illustrated, highlighting as well, the main features of the software.Article OutlineNomenclature1. Introduction2. Extended design
29、 framework 2.1. General supporting tools 2.1.1. General knowledge base 2.1.1.1. First section of the knowledge base2.1.1.2. Second section of the knowledge base2.1.1.3. Extension of the knowledge base2.1.2. General model library2.2. User specific supporting tools2.3. Problem specific supporting tool
30、s 2.3.1. Problem specific knowledge base2.3.2. Problem specific model library3. Software overview 3.1. Design of PAT systemsproblem specific interface3.2. Additional features of the software 3.2.1. Open solved example3.2.2. Find applications of monitoring tools3.2.3. Retrieve the knowledge/data4. Ca
31、se study: tablet manufacturing process 4.1. Process description4.2. Process models 4.2.1. Mixing process model4.2.2. Milling process model4.2.3. Granulation process model4.2.4. Storage tank model4.2.5. Tablet pressing process model4.2.6. Tablet coating process model4.3. Design of the process monitor
32、ing and analysis system 4.3.1. Product property specifications (step 1)4.3.2. Process specifications (step 2)4.3.3. Process analysis (step 3)4.3.4. Sensitivity analysis (step 4)4.3.5. Interdependency analysis (step 5)4.3.6. Performance analysis of monitoring tools (step 6)4.3.7. Proposed process monitoring and analysis system (step 7)4.3.8. Model-based validation (step 8)
