Molecule database products

Molecule database and data cartridge products Similar to the above two, commercial software is available and there is no need to reinvent the wheel. 

Reactions can be considered as composite systems containing reactant and product molecules, as well as reaction sites. The similarity of chemical structures is defined by generalized reaction types and by gross structural features. The similarity of reactions can be defined by physicochemical parameters of the atoms and bonds at the reaction site. These definitions provide criteria for searching reaction databases [23],... 

Compound Registration. A common step in a chemical synthesis experiment is the reaction of one or more existing molecules to form a desired product. This necessitates selecting molecules from a chemical database or repository and registering the target molecule into that same chemical database or... 

Patents International. IMSworld Drug Patents International database [66] provides access to the patent status of over 1200 molecules. The database contains information on patents due to expire (over a given time period), patents by therapy class, and patents by country. This product is commercially available in several formats. 

Experiment-based trial and error - This approach is used when mathematical models for the estimation of the desired (target) properties are not available. A large number of consumer products are developed through experiment-based trial and error approaches. In this case, the desired properties need to be measured and consequently, not many candidate molecules can be considered. A list of candidate molecules may however be supplied by an expert or generated from past knowledge and/or experience. A database of chemicals may also be used to generate a list of candidates. 

We start with a definition of the problem and based on this, we identify the candidates (such as, molecules, mixtures and formulations) through expert knowledge, database search, model-based search, or a combination of all. The next step is to perform experiments and/or model-based simulations (of product behavior) to identify a feasible set of candidates. At this stage, issues related to process design are introduced and a process-product match is obtained. The final test is related to product quality and performance verification. Other features, such as life cycle assessment could also be introduced at this stage. 

Here too we have an example of the rate at which scientific information is created currently. The earliest three-dimensional protein structures were products of decades of work. In the succeeding four decades, we have defined three-dimensional stractures for more than 5000 proteins and complexes of proteins with small molecules. They occupy huge publicly available databases. They grow daily. This information is of great importance for several purposes. Among these is the design of novel molecules useful in human clinical medicine. 

Currently, MAECIS is at the center of our technical information database and contains over 19,000 unique chemical structures. It is used daily by our research staff to locate information on specific products or chemicals. The database structure in MAECIS serves as a bridge between the analytical and organic chemist doing research on specific molecules and those concerned with new products which are usually mixtures of chemicals. 

Search a database of Basis Products using Asymmetric Similarity measure. Here this search is done using the query molecule against a database of 106 explicit enumerated Basis Products. The asymmetry similarity search in the BP database is implemented using MDL Keys finger print (24) with ISIS host technology (25). 

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