Cheminformatics and Computational Chemical Biology

Cheminformatics can be used in the process of chemistry or molecular modelling. There are different softwares for molecular modelling which include 3D molecular graphics, Interactive model building, Quantum chemistry for small molecules, Force field development, Biomolecular dynamic simulations, GPU accelerated molecular modelling. 

The chemical modelling is used as cheminformatic tools for drug discovery including computational chemistry, computational biology and material science. Chemical modelling encompasses all theoretical methods and computational techniques used to model or mimic the behaviour of molecules. Cheminformatics combines the scientific working fields of chemistry, computer science and information science for example in the areas of topology, chemical graph theory, information retrieval and data mining in the chemical space. Computers as science have changed the face of science so that scientists are no longer constrained to doing just experiment based or theoretical research. Now scientists can enter results and data into a computer and the computer, utilizing mathematics and abiding by the physical laws, can recreate a virtual physical world right on the computer screen.

Characterisation of biologically active compounds by using different techniques like analytical tools, Micro-organisms, plant extracts etc. Biomedical Sciences are a set of applied sciences applying portions of natural science or formal science, or both, to develop knowledge, interventions, or technology of use in healthcare or public health by which biologically active compounds can be determined. Such disciplines as medical microbiology, clinical virology, clinical epidemiology, genetic epidemiology, and biomedical engineering are medical sciences. Explaining physiological mechanisms operating in pathological processes, however, pathophysiology can be regarded as basic science.Biomedical engineering (BME) is the application of engineering principles and design concepts to medicine and biology for healthcare purposes.

QSAR is used to predict the activity of compounds from their structures. Drug design, sometimes referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the bio molecular target with which they interact and therefore will bind to it. Finally, drug design that relies on the knowledge of the three-dimensional structure of the bio molecular target is known as structure-based drug design. In addition to small molecules, biopharmaceuticals and especially therapeutic antibodies are an increasingly important class of drugs and computational methods for improving the affinity, selectivity, and stability of these protein-based therapeutics have also been developed.  Fragment-based drug discovery (FBDD) is a method used for finding lead compounds as part of the drug discovery process. 

Cheminformatics uses data mining to find the unknown drugs that are similar to certain specific known drugs and study the relationship between them. The system would allow the user to find the clusters of unknown similar drugs and compare them with the clusters of some specific (e.g. HIV) drugs to discover from unknown drugs those drugs that are similar in properties with the known drugs. Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems in cheminformatics.

Bioinformatics is an interdisciplinary field that develops methods and software tools for understanding biological data. As an interdisciplinary field of science, bioinformatics combines computer science, statistics, mathematics, and engineering to study and process biological data. Health informatics (also called healthcare informatics, medical informatics, nursing informatics, clinical informatics, or biomedical informatics) is informatics in health care. It is a multidisciplinary field that uses health information technology(HIT) to improve health care via any combination of higher quality, higher efficiency (spurring lower cost and thus greater availability), and new opportunities. Biotechnology and Bioengineering is a peer-reviewed scientific journal covering biochemical engineering science that was established in 1959. In 2009, the Biomedical & Life Sciences Division of the Special Libraries Association listed Biotechnology and Bioengineering as one of the 100 most influential journals in biology and medicine of the past century. Biotechnology & Bioengineering publishes Perspectives, Articles, Reviews, Mini-Reviews, and Communications to the Editor that embrace all aspects of biotechnology. In addition to regular submissions, the journal publishes Viewpoints and Virtual Issues on selected research topics such as Bioenergy, Biofuels, Metabolic Engineering, Synthetic Biology, and others. The tools of bioinformatics are also helpful in drug discovery, diagnosis and disease management. Complete sequencing of human genes has enabled the scientists to make medicines and drugs which can target more than 500 genes. Different computational tools and drug targets has made the drug delivery easy and specific because now only those cells can be targeted which are diseased or mutated. It is also easy to know the molecular basis of a disease. 

The application of sequence analysis determines those genes which encode regulatory sequences or peptides by using the information of sequencing. For sequence analysis, there are many powerful tools and computers which perform the duty of analyzing the genome of various organisms. These computers and tools also see the DNA mutations in an organism and also detect and identify those sequences which are related. Shotgun sequence techniques are also used for sequence analysis of numerous fragments of DNA. Special software is used to see the overlapping of fragments and their assembly. Bioinformatics joins mathematics, statistics, and computer science and information technology to solve complex biological problems. These problems are usually t the molecular level which cannot be solved by other means. This interesting field of science has many applications and research areas where it can be applied. Computational Biology, sometimes referred to as bioinformatics, is the science of using biological data to develop algorithms and relations among various biological systems. Prior to the advent of computational biology, biologists were unable to have access to large amounts of data. Researchers were able to develop analytical methods for interpreting biological information. 

Computational biology involves the development and application of data-analytical and theoretical methods, mathematical modeling and computational simulation techniques to the study of biological, behavioral, and social systems. The field is broadly defined and includes foundations in computer science, applied mathematics, animation, statistics, biochemistry, chemistry, biophysics, molecular biology, genetics, genomics, ecology, evolution, anatomy, neuroscience, and visualization. Computational biology is different from biological computation, which is a subfield of computer science and computer engineering using bioengineering and biology to build computers, but is similar to bioinformatics, which is an interdisciplinary science using computers to store and process biological data. computational biology has become an important part of developing emerging technologies for the field of biology. The terms computational biology and evolutionary computation have a similar name, but are not to be confused. Unlike computational biology, evolutionary computation is not concerned with modeling and analyzing biological data.

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. Its necessity arises from the fact that — apart from relatively recent results concerning the hydrogen molecular ion  the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hither to unobserved chemical phenomena. It is widely used in the design of new drugs and materials. The methods employed cover both static and dynamic situations. In all cases the computer time and other resources increase rapidly with the size of the system being studied. That system can be a single molecule, a group of molecules, or a solid. Computational chemistry methods range from highly accurate to very approximate; highly accurate methods are typically feasible only for small systems.

Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems. It is also called molecular quantum mechanics. Experimental quantum chemists rely heavily on spectroscopy, through which information regarding the quantization of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy and nuclear magnetic resonance (NMR) spectroscopy. Theoretical quantum chemistry, the workings of which also tend to fall under the category of computational chemistry, seeks to calculate the predictions of quantum theory as atoms and molecules can only have discrete energies; as this task, when applied to polyatomic species, invokes the many-body problem, these calculations are performed using computers rather than by analytical "back of the envelope" methods, pen recorder or computerized data station with a VDU.