There are many ways to search chemical structures. If you are looking to find the names of new compounds or are looking for a specific formula, you can use a number of different websites. For example, if you are interested in learning more about a certain compound, you can use the SAR Table or the Chirys Draw. You can also use other resources, such as Molprime+ or PATENTSCOPE.
PATENTSCOPE
A new chemical structure search feature is now available on PATENTSCOPE, a free patent database. The feature uses OCR (optical character recognition) technology to automatically recognize the names of chemical compounds in the abstract, title, or claim field of a patent document.
This new function will improve the quality of prior art searches, reduce the need for commercial databases, and strengthen the validity of granted patents. It will also help IP offices in developing countries.
WIPO’s Patentscope database now includes the new chemical structure search functionality. In addition to the new feature, PATENTSCOPE now contains over 10 million chemical structures interlinked and available for searching.
The chemical search is a useful tool to identify potential relevance of a specific patent. However, it will not be able to identify all relevant PCT applications.
To access the chemical structure search feature, users must first sign up with WIPO. Once an account is created, the chemical structure search is free.
Users can choose to search by name, title, description, or claim. Structures are derived from InChI, SMILES, or compound name. Currently, this feature only works on PCT applications published in English and German.
PATENTSCOPE’s chemical structure search feature is intuitive to use. As a bonus, it provides a wide range of operators to choose from. These include wildcard operators to search for variants of terms based on a common stem.
SAR Table
The Structure-Activity Relationship (SAR) Table is a data structure that helps you analyze the relationship between chemical structures and properties. It is a comprehensive representation of chemical information that is generated in a systematic manner. Experts can scan it and find relationships between compounds.
To create a SAR Table, you need to input a query and a reference structure. After that, you can re-enter the data from an external source. Then, the R-group decomposition results can be used to generate the structure-activity table.
To determine which compounds in a series have similar activities, experts scan the SAR table for relationships. The results can be interpreted in a variety of ways. They can be grouped into a number of categories and ranked on different numerical functions.
This approach has been developed to analyze the activity characteristics of a large data set and identify novel compound series. In addition, it has been extended to study compound series in multi-target activity spaces.
ChemSAR is an online pipelining platform that makes it possible to build SAR classification models of small molecules. The results are exported as high-quality plots. Moreover, users can also download the files as local files.
The data management solution is fully customizable, allowing you to organize, pivot, and filter data. All of the features are designed to make the data intelligible and easy to use.
SARMs are reminiscent of standard R-group tables, but they are used to closely link descriptive data analysis and prospective compound design. Moreover, the patterns detected in SARMs can be adapted to other structure-property relationships.
ChemSpotlight
ChemSpotlight’s chemical structure search feature is currently available for published PCT applications in English and German. However, this feature only works on developed formulas. To use it, you need to register with PATENTSCOPE. You can create an account for free. This allows you to do more powerful analysis. In the meantime, you can browse the corresponding guide on the PATENTSCOPE help menu.
Chemical structure search is only one of many features you can use to search for chemistry. You can also use ChemSpotlight to search by molecular weight, chirality, and more. The full graph-based search is a complex and NP-complete problem. So, if you’re in the market for an easier, less time consuming approach to identifying chemicals, the ChemSpotlight ain’t for you.
However, this isn’t the only open source tool you should be using. Several cheminformatics toolkits exist, all of which are worth a look. For example, the OSRA and ChemAxon chemology toolkits both produce parsed SMILES outputs. Also, the CDK produces a parsed SMILES output.
Aside from the normalization and parsing of a document’s contents, a toolkit capable of extracting the chemical information can be considered essential. Moreover, the correct mapping of the information into a machine readable format is crucial to ensure accurate results. While the CORE set provides a nice starting point for compound identification, there’s room for improvement.
With the aid of open source chemistry toolkits and a free ChemSpotlight account, you can now conduct a more powerful and effective analysis of your documents.
AMBIT
The Ambit SMARTS library is a Java-based software package which aims at providing efficient search of chemical structures. It supports a wide range of chemical transformations, including reaction searching, substructure mapping and stereo information handling.
AMBIT is a free and open source chemoinformatics platform. It is also integrated with other scientific applications and provides a user-friendly interface. There are more than thirty modules and tools available for the user to explore.
AMBIT is linked to the IUCLID Substance database. This allows the user to search the database by substructure and similarity. In addition, it supports generation of molecule copies at specific sites.
The AMBIT SMARTS parser implements the whole SMARTS language specification. However, it is also capable of custom modifications from third-party software packages. For example, it can generate a recursive atom expression which gives great flexibility to molecular patterns.
Ambit SMIRKS has been successfully applied in several scientific projects. It is integrated into the Toxtree chemistry software as well as other software libraries. Additionally, it has been included in a number of other external projects.
Ambit SMIRKS provides a comprehensive set of tools for the pre- and post-processing of metabolite and structure. Besides, it offers the user the opportunity to fine tune reactant pre-processing. Furthermore, it supports recursive atom expressions and allows the user to specify the details of the atom environments.
Ambit SMIRKS also supports the generation of molecule copies at a particular site. In addition, it has been improved on the basis of the feedback of users.
Molprime+
When searching for information about a chemical, there are several ways to go about it. One such way is by using a text-based search engine. This type of search will perform a comparison of atom-by-atom, or molecule-by-molecule, data to retrieve relevant documents.
Another technique is to use a structure-based method. These methods provide a more comprehensive list of relevant documents to the user. Using a structure-based method will result in a quicker search. However, it can be limited by desirable properties and reactivities. In addition, a large database will not be accelerated by sequential searches.
A structure-based search is the most comprehensive of the two methods and may utilize a number of techniques. For example, it may incorporate a text-based method, a bit-screening method, or any other method which correlates user-input chemical structure data with filtered document data. The resulting set of relevant documents may be provided to the user for further use.
It may also be a graphical representation of the chemical structure. Often, this is a key piece of information in a document.
Using the “3D Sym Op” app, users can get a close-up look at symmetry operations and other features of the chemical structure. Other apps include iMolview, GLmol, and StructureMate. Each has its own set of capabilities, but they are all free and run on various platforms.
Lastly, there is the MolPrime+ app, which is awaiting a review on the Apple App Store. This app includes many of the same features as the Mobile Molecular DataSheet, but adds support for sending structure images via email and remote procedure calls. Users can also track the app’s performance and check for any bugs.
Chirys Draw
Chirys Draw is an innovative application that makes it easier to draw chemical structures. This application takes advantage of the iPad’s multi-touch capabilities. It also features a patent pending gesture system that lets users create different molecular designs with ease.
This application also offers a unique fusing feature. In addition to providing a quick help guide, the app has a video tutorial.
The program includes a library of pre-drawn structures. These templates are accessible via the drop-down menu. They include a variety of commonly drawn monocyclic rings and amino acids.
The tool also includes a collection of short-cut menus. Each menu allows the user to add atoms, chains, and rings to a structure.
Another option is to choose a template from the Template Window and Organizer. Selecting this option will reveal a list of structures organized by type. You can also search for specific properties.
Students should practice drawing chemical structures. When they are ready, they can copy and paste their drawing into Chem3D. Once they have finished, they can print out the results.
In addition, they can also measure torsion angles and bond lengths. This way, they can review how the structure works. Alternatively, they can rotate the objects and make the result visually appealing.
If you have a ChemDraw or ChemSketch program on your computer, you can use it to transfer the chemical structure to Chem3D. By doing this, you can save time when drawing many different structures.
