The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal–organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.

https://journals.iucr.org/b/issues/2016/02/00/bm5086/bm5086.pdf

The Cambridge Structural Database

Modern medicine often clashes with traditional medicine such as Chinese herbal medicine because of the little understanding of the underlying mechanisms of action of the herbs. In an effort to promote integration of both sides and to accelerate the drug discovery from herbal medicines, an efficient systems pharmacology platform that represents ideal information convergence of pharmacochemistry, ADME properties, drug-likeness, drug targets, associated diseases and interaction networks, are urgently needed. The traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) was built based on the framework of systems pharmacology for herbal medicines. It consists of all the 499 Chinese herbs registered in the Chinese pharmacopoeia with 29,384 ingredients, 3,311 targets and 837 associated diseases. Twelve important ADME-related properties like human oral bioavailability, half-life, drug-likeness, Caco-2 permeability, blood-brain barrier and Lipinski’s rule of five are provided for drug screening and evaluation. TCMSP also provides drug targets and diseases of each active compound, which can automatically establish the compound-target and target-disease networks that let users view and analyze the drug action mechanisms. It is designed to fuel the development of herbal medicines and to promote integration of modern medicine and traditional medicine for drug discovery and development. The particular strengths of TCMSP are the composition of the large number of herbal entries, and the ability to identify drug-target networks and drug-disease networks, which will help revealing the mechanisms of action of Chinese herbs, uncovering the nature of TCM theory and developing new herb-oriented drugs. TCMSP is freely available at http://sm.nwsuaf.edu.cn/lsp/tcmsp.php
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TCMSP: a database of systems pharmacology for drug discovery from herbal medicines.

Pharmaceutical research has successfully incorporated a wealth of molecular modeling methods, within a variety of drug discovery programs, to study complex biological and chemical systems. The integration of computational and experimental strategies has been of great value in the identification and development of novel promising compounds. Broadly used in modern drug design, molecular docking methods explore the ligand conformations adopted within the binding sites of macromolecular targets. This approach also estimates the ligand-receptor binding free energy by evaluating critical phenomena involved in the intermolecular recognition process. Today, as a variety of docking algorithms are available, an understanding of the advantages and limitations of each method is of fundamental importance in the development of effective strategies and the generation of relevant results. The purpose of this review is to examine current molecular docking strategies used in drug discovery and medicinal chemistry, exploring the advances in the field and the role played by the integration of structure- and ligand-based methods.

Molecular Docking and Structure-Based Drug Design Strategies

Manufacturing industry profoundly impact economic and societal progress. As being a commonly accepted term for research centers and universities, the Industry 4.0 initiative has received a splendid attention of the business and research community. Although the idea is not new and was on the agenda of academic research in many years with different perceptions, the term “Industry 4.0” is just launched and well accepted to some extend not only in academic life but also in the industrial society as well. While academic research focuses on understanding and defining the concept and trying to develop related systems, business models and respective methodologies, industry, on the other hand, focuses its attention on the change of industrial machine suits and intelligent products as well as potential customers on this progress. It is therefore important for the companies to primarily understand the features and content of the Industry 4.0 for potential transformation from machine dominant manufacturing to digital manufacturing. In order to achieve a successful transformation, they should clearly review their positions and respective potentials against basic requirements set forward for Industry 4.0 standard. This will allow them to generate a well-defined road map. There has been several approaches and discussions going on along this line, a several road maps are already proposed. Some of those are reviewed in this paper. However, the literature clearly indicates the lack of respective assessment methodologies. Since the implementation and applications of related theorems and definitions outlined for the 4th industrial revolution is not mature enough for most of the reel life implementations, a systematic approach for making respective assessments and evaluations seems to be urgently required for those who are intending to speed this transformation up. It is now main responsibility of the research community to developed technological infrastructure with physical systems, management models, business models as well as some well-defined Industry 4.0 scenarios in order to make the life for the practitioners easy. It is estimated by the experts that the Industry 4.0 and related progress along this line will have an enormous effect on social life. As outlined in the introduction, some social transformation is also expected. It is assumed that the robots will be more dominant in manufacturing, implanted technologies, cooperating and coordinating machines, self-decision-making systems, autonom problem solvers, learning machines, 3D printing etc. will dominate the production process. Wearable internet, big data analysis, sensor based life, smart city implementations or similar applications will be the main concern of the community. This social transformation will naturally trigger the manufacturing society to improve their manufacturing suits to cope with the customer requirements and sustain competitive advantage. A summary of the potential progress along this line is reviewed in introduction of the paper. It is so obvious that the future manufacturing systems will have a different vision composed of products, intelligence, communications and information network. This will bring about new business models to be dominant in industrial life. Another important issue to take into account is that the time span of this so-called revolution will be so short triggering a continues transformation process to yield some new industrial areas to emerge. This clearly puts a big pressure on manufacturers to learn, understand, design and implement the transformation process. Since the main motivation for finding the best way to follow this transformation, a comprehensive literature review will generate a remarkable support. This paper presents such a review for highlighting the progress and aims to help improve the awareness on the best experiences. It is intended to provide a clear idea for those wishing to generate a road map for digitizing the respective manufacturing suits. By presenting this review it is also intended to provide a hands-on library of Industry 4.0 to both academics as well as industrial practitioners. The top 100 headings, abstracts and key words (i.e. a total of 619 publications of any kind) for each search term were independently analyzed in order to ensure the reliability of the review process. Note that, this exhaustive literature review provides a concrete definition of Industry 4.0 and defines its six design principles such as interoperability, virtualization, local, real-time talent, service orientation and modularity. It seems that these principles have taken the attention of the scientists to carry out more variety of research on the subject and to develop implementable and appropriate scenarios. A comprehensive taxonomy of Industry 4.0 can also be developed through analyzing the results of this review.

Literature review of Industry 4.0 and related technologies

While students are increasing their use of emerging technologies such as text messaging, wikis, social networks, and other Web 2.0 applications, this is not the case with many university faculty. The purpose of this study was to assess faculty's awareness of the benefits of Web 2.0 to supplement in-class learning and better understand faculty's decisions to adopt these tools using the decomposed theory of planned behavior (DTPB) model. Findings indicated that while some faculty members feel that some Web 2.0 technologies could improve students' learning, their interaction with faculty and with other peers, their writing abilities, and their satisfaction with the course; few choose to use them in the classroom. Additional results indicated that faculty's attitude and their perceived behavioral control are strong indicators of their intention to use Web 2.0. A number of implications are drawn highlighting how the use of Web 2.0 could be useful in the classroom.

Investigating faculty decisions to adopt Web 2.0 technologies: Theory and empirical tests

ChemSpider is a free, online chemical database offering access to physical and chemical properties, molecular structure, spectral data, synthetic methods, safety information, and nomenclature for almost 25 million unique chemical compounds sourced and linked to almost 400 separate data sources on the Web. ChemSpider is quickly becoming the primary chemistry Internet portal and it can be very useful for both chemical teaching and research.

ChemSpider:: An Online Chemical Information Resource

Cell phones, especially “smart phones”, seem to have become ubiquitous. Actually, it is misleading to call many of these devices phones, as they are actually a portable and powerful computer that can be very valuable in the chemistry classroom. Currently, there are three major ways in which smart phones can be used for education. Smart phones include a Web browser, which gives access to the wealth of material on the World Wide Web (WWW); inexpensive applications (commonly called apps) expand this usefulness even further; and two-dimensional barcode labels can be used to create “smart objects”. Taken together, these capabilities are creating a world of mobile computing that may have an impact on society, including chemical education, that may be even greater than the changes brought about by the personal computer.

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Smart Phones, a Powerful Tool in the Chemistry Classroom.

Two major types of augmented reality seem most likely to see academic use in the coming five years, markerless and marked. Markerless augmented reality uses the location determined by a cell phone to serve as a basis for adding local information to the camera view. Marked augmented reality uses a two-dimensional barcode to connect a cell phone or personal computer to information, usually on a web site. Both approaches are already being used in museums and college libraries. Marked augmented reality is especially powerful because it makes physical objects clickable, such as a web page. Augmented reality creates some exciting new opportunities for libraries.

Smartphones, Smart Objects, and Augmented Reality

Some have called the current generation of college students the Web generation. They are wrong! The pace of technology change continues to quicken. The effects of globalization and social networking have not yet had their full impact. At best, the present students represent a transitional group. The tools we use define us, and the media revolution is changing so fast that in a decade we will be dealing with college-age students as different from today's college students as current college students are different from their teachers. How can faculty prepare themselves to teach the current transitional generation and also begin to understand the true Web generation that will arrive on campus in another decade?

Preparing for the Real Web Generation

Big Data Analytics is a topic fraught with both positive and negative potential. Big Data is defined not just by the amount of information involved but also its variety and complexity, as well as t...

Harry E. Pence

Papers

ChemSpider:: An Online Chemical Information Resource

Smart Phones, a Powerful Tool in the Chemistry Classroom.

Smartphones, Smart Objects, and Augmented Reality

Preparing for the Real Web Generation

What is Big Data and Why is it Important