Accelerating the optimization of the structural idea presentation system "Transformer"
Transformer: Transformer
Based on the substitution knowledge obtained through MMP analysis, we present structural modification ideas!
"Transformer" is an idea presentation system that transforms input structures based on rules and automatically generates structures that have never been conceived before. It demonstrates its power in the compound design phase of structure optimization, such as when wanting to improve physical property values like the solubility of lead compounds or change biochemical properties against a target. In addition to having EMIL implemented as the standard for structure transformation rules, it can also import and utilize data from the ChEMBL database and compound libraries accumulated by customers in-house. 【Features】 ■ Transforms input structures based on rules ■ Demonstrates power in compound design during the structure optimization phase ■ EMIL is implemented as the standard for structure transformation rules ■ Can import and utilize data from the ChEMBL database and compound libraries accumulated by customers in-house *For more details, please refer to the related links or feel free to contact us.
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basic information
**Features** - Presents a transformed structure using rule-based input structure conversion. - Offers a group of transformation structures by specifying substructures. - Simple and user-friendly interface (UI) for MedChem. - Allows weighting of results by specifying conditions: - Physical property values - Structural similarity between input and output structures - Control of structural transformation by specifying the framework - Excludes considered transformation structures (structures already registered in the company database). - Seamlessly references original data used to create structural transformation rules. - Structure editors available: Marvin and ChemDraw. *For more details, please refer to the related links or feel free to contact us.*
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For more details, please refer to the related links or feel free to contact us.
Detailed information
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![MMS2[1].png](https://image.www.ipros.com/public/product/image_diagram/871/2000660735/IPROS2464215461560728533.png?w=140&h=140)
■Matched Molecular Series (MMS) Analysis Function "I want to know more about the trends." Since slight changes in functional groups can have a significant impact on biological activity values, it has been difficult to predict these values using conventional MMP analysis methods. To rationally understand the structure-activity relationship for such targets, the MMS analysis method, which analyzes the behavior when multiple functional groups are varied while maintaining the same backbone, has been gaining attention. In response to the advanced demands of researchers, Transformer has newly implemented the MMS analysis function. With the sorting and filtering features, tables can be customized freely, allowing researchers who primarily conduct bench work to intuitively gain insights.
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![TF2_funct[1].png](https://image.www.ipros.com/public/product/image_diagram/871/2000660735/IPROS1840562148309663810.png?w=140&h=140)
**Main Features** Transformer automatically generates idea structures that are likely to have intended properties based on the structural transformation data and related experimental value change data extracted from the methodology of Matched Molecular Pair (MMP) analysis for any given structure. It can analyze past knowledge, such as the activity values of previously reported compounds, and evaluate them as structure-activity relationships. - Presents transformed structures using rule-based methods - Offers transformation structure groups by specifying substructures - Intuitive user interface for medicinal chemistry - Allows weighting of results by specifying conditions (physical property values, structural similarity, skeleton specifications) - References original data of knowledge provided for structural transformations - Structure editors available include Marvin and ChemDraw
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![Transformer[1].png](https://image.www.ipros.com/public/product/image_diagram/871/2000660735/IPROS8707148443507406701.png?w=140&h=140)
【Structure Transformation Rule Base】 ●EMIL Supervised by: Minoru Fujita, Emeritus Professor, Kyoto University Includes approximately 6,700 examples of bioisosteric transformations <References> Background and features of emil, a system for database-aided bioanalogous structural transformation of bioactive compounds, T. Fujita et al. EMIL, a System for Computer-Aided Structure Transformation of Bioactive Compounds: Application to Synthetic Pyrethroid Series, T. Fujita et al. ●Structure transformation rules generated by the customers themselves - Rules established by the company, such as MMP, can be added - By extracting transformation parts from the structural differences of compound pairs, rules can be automatically generated - It is also possible to regularly scan public databases such as ChEMBL to automatically update rules.
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Company information
Patocoa Inc. is a specialized company in drug discovery support systems. We are also focused on improving and streamlining compliance-related operations concerning regulated substances, and we have provided various solutions primarily to pharmaceutical companies, as well as chemical companies, universities, and government agencies. We contribute to accelerating drug discovery and reducing costs with our cutting-edge cheminformatics systems.