Cheminformatics term was coined for the first time by F.K. Brown and it's defined as "the field of chemistry that integrates chemical data with analytic and molecular design tools finding the 'best- fitting' compounds to address particular targets". It can be called also "chemoinformatics", "chemioinformatics" or "chemical informatics". In silico techniques are used in cheminformatics for a wide range of applications, such as in rotational drug design or in drug diversity, using the structure for predication of the activity and in virtual screening. This was first applied in the making of the period table
Data is collected and the patterns are recognized, in order to understand the physical properties, and further to visualize the data as
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Where having a background knowledge of chemistry is important to understand the theoretical principles such as the chemical bonding and reaction pathways. Some biological and medical understanding is also important. Then next step is applying the mathematical methods to the scientific problems, Through the use of the analytics skills. For that Proficiency in various levels of programming languages is needed. Along with code development, software architecture skills, Computer modelling and statistical analysis methods. Other skills required are Problem-solving skills, Critical thinking, ability to work with and extract information from large datasets, adapting and integrating computer software to solve new categories of problems, as well as the skills in communication and the ability to work in teams are important.
More than 45 million chemical compounds are known and the number may increase in million every year, without cheminformatics, the access of these huge amounts of information is very difficult.
Many soft wares and tools were developed to help in storing, retrieving and processing the data, some examples of these tools
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4- Tools for simulation and analysis of variouschemical structures such as polymers and nucleotides, example is AmberTools.
5- Tools for retrievinginformation of small molecules such as Pubchem.
6- Chemical data mining tools such as LogCHEM, PLSR, Wendi and ChemMine.
There is a wide range of applications for the field of cheminformatics, including:
1- collection of related chemical data from different sources, arranging the data and storing it into special chemical libraries and databases.
2- Using the available data to predict the physical and chemical properties of various chemical compounds.
3- Using the spectroscopic data of various chemical compounds to explain their structure.
4- searching in the chemical compounds for a specific desired activity, which known as (HTS) or High Throughput Screening.
5- Use of docking for the study of the diversity of drugs.
6- Developing of new tools, for all the new fields of studying, and developing programs for data mining and analysis of huge databases.
7- finding new solutions for various problems in the search and retrieval of data.
8- Using mathematical techniques to treat large databases and identifying the chemical properties and
This experiment sought to utilize melting point, boiling point, infrared (IR) spectroscopy, and the index of hydrogen deficiency (IHD) to identify the structures of two unknown compounds. To ensure the successful identification of the unknowns, the molecular formula for each compound was found first. What the molecular formula does is that it allows chemists to identify elements present in a compound as well as the quantity of each element. The issue with this is that there are various compounds that share the same molecular compound yet are different in reactivity and connectivity. To resolve this problem, other measures such as finding functional groups based on IR spectroscopy, determining the boiling or melting point of a compound, and identifying the bond/ring structures using IHD are taken.
Genetics relies on chemistry to explain phenomena related to the field. The structure of DNA relies on chemistry. In fact, when James Watson and Francis Crick discovered the structure of DNA, they did so by building models based on the laws of chemistry. Chemistry also relates heavily to the structure and function of one of the main products of DNA: protein.
You have to have an overall understanding of science and chemistry as well as math. This profession is for outgoing, friendly, loving, caring people who want to make a difference in someone’s life. Education is one of the most important factors in this field. Science is evolving everyday day and it is important to keep up with research. Not only being able to gain knowledge from the years of education but being able to diagnosis patients and giving them the proper treatment. It is important to have good communication skills when having to work with sick children and worried parents. To be able to ask questions by listening to the child and the parent and helping to understand the situation in order to get the child healthy. Diverse is the key to preparation. You will come in contact with many different
Information and Software Technology Years 7–10: Syllabus. (2003, June). Retrieved April 10, 2014, from http://www.boardofstudies.nsw.edu.au/syllabus_sc/pdf_doc/info_soft_tech_710_syl.pdf
I have decided to choose this type of science degree because I love the mathematical challenges working out physical chemistry calculations such as equilibrium and lattice enthalpies. Furthermore, I know that chemists have to be f...
Computer programming and engineering problem solving have much in common. Both use a structured approach to ensure the right steps in the right order with correct information. Therefore, programming a computer to solve chemical engineering problems can help a student begin to develop the skills to set-up and efficiently solve problems. Essentially, in programming you are ‘teaching’ the computer to solve the problem. Therefore, you have to understand the problem to translate it successfully into a working program. Normally, you will use whatever software you can easily find to get the job done, usually a spreadsheet or flow-sheeting package. In 1997 and again in 2002, The American Society of Engineering Education (ASEE) hosted meetings using different commercial software to work a set of 10 typical chemical engineering problems to demonstrate their utility in teaching. Their results and the programming solutions are available [1]. There are solutions worked with Polymath, MathCAD, Maple, Mathematica, MATLAB and Microsoft Excel. However, these are all commercial products with ...
with and understand the behavior of molecules is a much more useful method of learning. In identifying with
I have my coding skills about C++, Java, HTML, CSS, JavaScript, and PHP. This means that I can analysis the problem to write and develop a code for generating a work. The next is my knowledge. I learned Object Oriented Programming, Algorithm and Database Management System course, so this can help me to apply my knowledge with the work about algorithm and using SQL.
Scientists use this information to explore known molecules as well as predicted molecules to provide new targets and opportunities for future drug development. Moreover, using the information obtained through visualization softwares, one can predict the binding affinities of different molecules as they interact with protein binding sites and can help in the discovery of a new drug (Breda et al., 2007).
Though many people fail to realize it, chemistry is a subject essential to everyday life, due to the fact that it is the branch of science that deals with the identification of the substances of which matter is composed. But what we must understand is that everything in the universe is composed of matter, hence chemistry is necessary in learning more about the world and universe that we live in. There are many careers and fields affiliated with chemistry that people pursue to learn more about the composition of the universe, but for now, let us examine the logistics of three of these careers. These three careers involving chemistry are geochemistry, environmental chemistry, and chemical engineering.
In the first step each vertex and edge was assigned as 20- base sequence of DNA. The sequence signifying edges act as splints among strands representing their end points. Each oligo were combined to from strands encoding random paths through the graph. Then Fixed amount of oligo around 50 pmol were synthesized, mixed together and then added the ligase to seal any backbone...
One of the most important uses of organic compounds is in medicine. All living things have four organic molecules - carbohydrates, proteins, lipids and nucleic acids. Without carbon chains and nucleic acids, DNA would not exist. Enzymes which produce chemica...
Chemical reactions involve the making and breaking of bonds. It is essential that we know what bonds are before we can understand any chemical reaction. To understand bonds, we will first describe several of their properties. The bond strength tells us how hard it is to break a bond. Bond lengths give us valuable structural information about the positions of the atomic nuclei. Bond dipoles inform us about the electron distribution around the two bonded atoms. From bond dipoles we may derive electronegativity data useful for predicting the bond dipoles of bonds that may have never been made before.
The basis of the discipline focused on understanding of the chemistry of food components such as proteins, carbohydrates, fats and water and reaction during processing than storage. Good understanding about processing and preservation method are needed which includes drying, pasteurization, canning and irradiation (Susan, 2012).
Relationships: It represents the connection between data objects. For example the relationship between shopkeeper and a