パトコア List of Products and Services

The "Trainer Engine" can build and deploy high-precision predictive models, uncovering relationships between hidden chemical structures and activity values. It also supports various machine learning algorithms, automatically normalizing chemical data to generate high-performance descriptors. The most important statistical parameters are calculated for both regression and classification cases. It excels in reproducibility and visualization, ensuring reproducibility by centrally managing models in a repository, making it easy to compare parameters. Various display formats for analysis views are available, allowing for customization according to purpose. 【Features】 ■ Comprehensive coverage from data ingestion to the internal deployment of validated models ■ Intelligence utilizing standardized structural formulas and high-quality, customizable descriptors ■ Abundant feedback and visual convenience for model optimization ■ Reproducibility that supports the selection of adopted models in a central repository ■ Integration allowing access to predictive functions from an embedded graphical interface and other design platforms ■ Capability to predict biological activity, ADMET, and physicochemical properties

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We would like to introduce a case study of the system handled by Patocoa Co., Ltd. Eisai Co., Ltd. has been facing an increasing need to determine the existence of legal regulations before engaging in activities such as the synthesis of chemical substances, the purchase of compounds, and the import and export of materials, especially as regulations concerning the handling of chemical substances have been strengthened. To address this, they implemented the regulatory substance check system "CRAIS Checker," along with "CRAIS Reagent" and "SMARTS." As a result, they were able to comprehensively solve the challenges associated with the increasingly complex management of chemical substances. [Implemented Products] ■ CRAIS Checker: Regulatory Substance Check System ■ CRAIS Reagent: Reagent Management System ■ SMARTS: Reagent Catalog Database ■ Plexus Connect: Web-based Core System for Drug Discovery Research *For more details, please refer to the related links or feel free to contact us.

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"Crais Checker Cloud" is a cloud version of the regulatory check system CRAIS Checker, widely used by pharmaceutical and chemical companies. With just a computer connected to the internet, you can instantly draw chemical structures and check for conflicting regulations. Compared to installing a system in-house, there is no need for IT personnel to manage hardware investments or operations, making it easy and cost-effective for venture companies and small chemical import trading firms to strengthen and streamline their compliance with chemical substance management regulations. The regulations supported and the accuracy of regulatory checks are the same as CRAIS Checker, and it also accommodates new substances and comprehensive regulations. ◆NEW◆ Supports carcinogenic substances that require 30 years of record retention. 【Features】 ■ Achieves high-precision regulatory substance verification with extremely few false positives ■ High reliability supported by a large user base ■ Rapid response to legal amendments ■ Accurately processes various representations of chemical structures ■ Accommodates ambiguous regulatory structures and comprehensive regulations ■ Easily integrates with in-house systems such as electronic lab notebooks and reagent management *For more details, please refer to the catalog or feel free to contact us.

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The workflow management system is designed to easily design and execute complex computer tasks such as data mining, data processing, and statistical analysis. The "Component Collection" for Pipeline Pilot is a component that allows you to utilize ChemAxon's chemical information processing capabilities within Pipeline Pilot. It provides access to 16 different ChemAxon tools. 【What is Pipeline Pilot】 ■ A workflow management system from Dassault Systèmes BIOVIA ■ Enables rapid data access and visualization ■ Flexibly responds to modeling, simulation, information science, and scientific business intelligence needs in research and development organizations *For more details, please refer to the related links or feel free to contact us.

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"KNIME" is an easy-to-use graphical workbench for the entire analysis process, including data access, data transformation, initial investigation, powerful predictive analytics, visualization, and reporting. It is designed for general purposes, not limited to the field of drug discovery, and the basic setup includes common functionalities across many fields. At the same time, there are many extension tools related to cheminformatics and bioinformatics, which are widely utilized, especially for chemical structure management and analysis that are particularly useful in the early stages of drug discovery. [Features] ■ Researchers can utilize ChemAxon tools within KNIME workflows. ■ Designed for general purposes, not limited to the field of drug discovery. ■ Widely used for chemical structure management and analysis, especially useful in the early stages of drug discovery. *For more details, please refer to the related links or feel free to contact us.

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The "Markush search" is an add-on for JChem Base, JChem Cartridge, and Instant JChem that registers Markush structures used in patent applications in a database, enabling substructure searches and exact match searches without enumeration. By using two tools from the Markush Enumeration plugin, it significantly simplifies the analysis of complex Markush structures and browsing of the chemistry space described by Markush structures. Additionally, it implements an import function for DARC format, allowing the use of the patent database MMS provided by Thomson Reuters. 【Features】 ■ Enables substructure searches and exact match searches ■ Significantly simplifies browsing of the chemistry space ■ Implements an import function for DARC format ■ Allows access to the patent database MMS provided by Thomson Reuters *For more details, please refer to the related links or feel free to contact us.

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In pharmaceutical companies engaged in new drug development, it is essential to understand the chemical space covered by other companies' patents, but this task requires significant effort and labor costs. Additionally, patents not only contain a vast number of example structures and assay data scattered throughout the documents, but also utilize complex Markush structures to define a wide chemical space. To automate this analysis as much as possible, ChemAxon has developed 'ChemCurator' through the fusion of its advanced chemical structure extraction technology, Document to Structure, and Markush structure-related technologies. 【Features】 ■ Automatically extracts structural formulas from text and images within documents ■ Recognizes English, Japanese, and Chinese ■ Displays the original document and extracted information interactively ■ Easy navigation and intuitive operability ■ Easily constructs Markush structures with drag-and-drop functionality *For more details, please refer to the related links or feel free to contact us.

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"Document to Structure (D2S)" is a tool designed to easily extract various chemical information from documents. It also supports "Non Text PDF," allowing for a significant increase in efficiency in the analysis of chemical patents. You can use it for analyzing patent documents, literature, websites, and other MS Office documents. 【Features】 ■ Recognizes a wide range of chemical information ■ Supports a wide variety of document formats ■ Achieves more accurate conversion with a unique algorithm that automatically corrects typical OCR errors ■ Can identify the exact location of information within documents ■ Particularly powerful in analyzing patent documents by supporting image PDFs (integration with external tools) ■ Available from a wide range of applications, including Instant JChem and JChem for EXCEL *For more details, please refer to the related links or feel free to contact us.

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"Name to Structure" is a chemical text mining tool that generates chemical structures from IUPAC names, CAS numbers, common names, and more. It allows for name-structure conversion using command-line tools such as Molcovert and cxcalc, and it is possible to incorporate conversion functionality into custom applications using an API. Additionally, Document to Structure can be accessed via API and command line, recognizing chemical names within HTML, text, and PDF files and converting them into structures. 【Features】 <Document to Structure Add-on> - Not only does it recognize chemical names and convert them into structures, but it can also retrieve the location information of chemical names within files. - The API is implemented in the free service chemicalize.org, which is used to find chemical names on web pages and convert them into structures. - It is integrated with Knime, enabling the automation of text mining. *For more details, please refer to the related links or feel free to contact us.

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"Structure to Name" is a chemical text mining tool that generates common names or chemical names based on the 2004 IUPAC nomenclature recommendations (International Union of Pure and Applied Chemistry). It can be utilized through Marvin Sketch, Marvin View, batch calculations via command line tools (cxcalc), ChemAxon Chemical Terms, Instant JChem, or through custom programs via API. Please feel free to contact us if you have any inquiries. 【Features】 ■ Generates common names or chemical names based on the 2004 IUPAC nomenclature recommendations from structural formulas. ■ Available through Marvin Sketch and custom programs via API. *For more details, please refer to the related links or feel free to contact us.

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"Reactor" is software for creating virtual libraries. It adopts a unique approach that not only creates virtual molecules but also generates compounds that are chemically meaningful and have a high potential for synthesis. A library of over 230 reactions built by chemistry experts is provided and readily available. This reaction library has been thoroughly reviewed iteratively to ensure accuracy and reliability. The reaction library employs Chemical Terms that can be used for searching and setting conditions, allowing for the generation of compounds with a high likelihood of being synthesized by evaluating reactivity and selectivity. 【Features】 ■ Support for multi-step reactions ■ Virtual reactions in sequential mode and combinatorial mode ■ Support for various file formats ■ Fast generation of virtual libraries *For more details, please refer to the related links or feel free to contact us.

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"JKlustor" is a component for clustering and diversity analysis. It allows for clustering, diversity calculations, molecular fingerprints, comparisons of libraries based on common substructures, descriptors, and more. It can be used in situations where analysis of combinatorial chemistry, drug design, and other compound libraries is required. 【Features】 ■ Enables comparison of libraries based on clustering, descriptors, etc. ■ Can be used in situations where analysis of compound libraries is necessary ■ Options can be selected regarding clustering methods and optimization of calculations *For more details, please refer to the related links or feel free to contact us.

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"Marvin JS" is a tool that can be easily integrated into various web applications to provide structure editing functionality across diverse devices. Being lightweight, it starts up quickly and allows for speedy editing of structural formulas and reaction formulas. Since it does not require any plugins, it can be smoothly utilized from corporate or campus networks. 【Features】 ■ Provides structure editing functionality across various devices ■ Allows for speedy editing of structural formulas and reaction formulas ■ No need for Java Runtime plugins ■ Can be smoothly used from corporate or campus networks *For more details, please refer to the related links or feel free to contact us.

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"Structure Checker" is a chemical structure validation tool that detects errors in structural formulas that may cause potential issues and performs repairs. It also features a manual mode that displays problematic structures, allowing users to make corrections manually. Additionally, with a simple wizard guide, detailed settings can be easily configured, and it can be integrated into business applications such as compound registration systems. 【Features】 ■ Scans for errors in structural formula drawings and repairs issues ■ Automatic corrections address various problems ■ Generation of validation reports is also possible ■ Detailed settings are easily configured with a simple wizard guide ■ Usable via command line and API *For more details, please refer to the related links or feel free to contact us.

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The "Standardizer" is a module for structural formula standardization that converts structural formulas in various notation methods into a standard notation based on rules. It includes functions such as the conversion of mesomers, tautomer conversion, ungrouping, and the removal of salts and solvents. By standardizing the structural formulas registered in the database, reliable and efficient searches become possible. 【Features】 ■ Converts structural formulas in various notation methods into a standard notation based on rules ■ Enables reliable and efficient searches ■ Equipped with various conversion functions *For more details, please refer to the related links or feel free to contact us.

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The "JChem PostgreSQL Cartridge" is a chemistry engine that adds chemical database management and structure search capabilities to PostgreSQL. By integrating with PostgreSQL, it enables handling of chemical data using SQL language. It serves as a chemical database engine that combines scalability suitable for data management from personal databases to enterprise-level, along with high cost performance. 【Features】 ■ Abundant functionalities ■ Reliable free database management system for chemical structure management ■ Scalable chemical engine ■ Provides group-level solutions at a low cost *For more details, please refer to the related links or feel free to contact us.

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The "JChem Cartridge for ORACLE" is a drug discovery IT platform that allows users to perform various searches in Oracle. In SQL SELECT statements, by combining structural conditions with Calculator Plugins, it is possible to specify conditions such as predicted physical property values like LogP for searches. Additionally, by providing chemical knowledge to Oracle, users can search for chemical structures and chemical reaction formulas using SQL, as well as perform chemical calculations based on structural formulas. 【Features】 ■ Users can perform various searches in Oracle ■ It is possible to specify conditions such as predicted physical property values like LogP for searches ■ By providing chemical knowledge to Oracle, users can search for chemical structures and chemical reaction formulas using SQL and perform chemical calculations based on structural formulas *For more details, please refer to the related links or feel free to contact us.

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"JChem Base" is a structure search engine equipped with a fast search algorithm. It supports exact match searches, substructure searches, similarity searches, superstructure searches, reaction searches, and handling of Markush structures. Additionally, during these searches, complex queries can be used, including atom lists, not lists, superatoms, hydrogen counts, and aromatic/aliphatic atoms. 【Features】 ■ Supports fast and advanced structure/reaction searches ■ Supports various relational databases ■ Provides a highly efficient API for development ■ Accessible from various clients ■ Searches based on combinations of chemical parameters (chemical terms) *For more details, please refer to the related links or feel free to contact us.

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The long-selling chemical add-in "JChem for Excel" has been renewed as "JChem for Office," which now supports not only Excel but also Word, PowerPoint, OneNote, and Outlook Mail. It is compatible with Microsoft Office 2010, 2013, and 2016. The previous Excel chemical add-in was heavy and lacked stability, but with this product, you can handle large volumes of chemical data more efficiently. 【Features】 ■ Ability to load data from projects selected in Instant JChem ■ Can import datasets from Oracle and MySQL databases ■ Usable for extracting chemical information from patent documents, etc., in conjunction with Document to Structure ■ KNIME nodes and PP components are also available for handling JChem for Excel workbooks in batch mode *For more details, please refer to the related links or feel free to contact us.

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"JChem for Office Lite" is a lightweight desktop application that allows for the use of "live structures" in MS Office. Users can choose their favorite chemical editor for displaying and editing chemical structures. It is suitable for users who simply want to copy and paste chemical structures from the editor to Office applications, and the pasted structures can be edited seamlessly just like in JChem for Office. 【Features】 ■ Operates lightly and smoothly by eliminating the ribbon and advanced chemical function options of JChem for Office ■ A suitable renderer is used for the given format ■ Renderer-specific drawing styles are applied regardless of the structure format ■ Changing the renderer and editor can be easily done from the context menu *For more details, please refer to the related links or feel free to contact us.

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"SARvision SM" is software that supports the examination of structure-activity relationships, which is one of the important tasks for chemists. With its unique Maximum Common Substructure (MCS) extraction engine, it can classify chemical structure data by skeleton, making SAR analysis easier. Skeleton-based data mining allows for evaluations that are closer to the chemist's intuition compared to descriptor-based clustering, proving effective in assessing screening data and formulating synthetic strategies during the Hit to Lead and lead optimization stages. 【NEW!】 A PROTAC analysis module has been released that allows for routine and easy execution of bivalent ligand SAR studies. For details, please see the product page. 【Features】 ■ Automatically extracts common substructures from structural formula groups and presents a tree classified by skeleton ■ Sort skeletons by physical properties or activity data, and dynamically filter using sliders ■ Rich graphic features (bar graphs, 2D scatter plots, 3D scatter plots) *For more information, please refer to the related links or feel free to contact us.

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"Instant JChem Standard" is a desktop application for managing chemical information in a local database. With simple operations, you can build a chemical database and perform import, export, browsing, structure/reaction searches, and editing. By adding a license for CalculatorPlugins, you can use property calculation functions such as pKa and logP within Instant JChem, allowing property values to be calculated the moment a structure is registered. 【Features】 ■ Build a chemical database with simple operations ■ Import, export, browse, search structures/reactions, and edit ■ Use property calculation functions such as pKa and logP within Instant JChem, with property values calculated as soon as a structure is registered ■ Ability to incorporate structure standardization functions *For more details, please refer to the related links or feel free to contact us.

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"Zosimos" is a desktop application that enables the creation of interactive problems and tutorials, as well as answer checking, online, making chemistry and biochemistry classes more effective. It is based on the outstanding ChemAxon chemical information platform and presents problems that include structural formulas, reaction formulas, and biomolecules, while automatically evaluating and grading students' answers. Additionally, it allows you to invite students to private learning groups and assign evaluations, and it can be used as a web application from laptops or tablets. 【Features】 ■ Creation of interactive problems and tutorials, and answer checking online ■ Based on the outstanding ChemAxon chemical information platform ■ Presentation of problems including structural formulas, reaction formulas, and biomolecules ■ Automatic evaluation and grading of students' answers *For more details, please refer to the related links or feel free to contact us.

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"Plexus Connect" is a central component of the tool "Plexus Suite," which allows for the display, search, and analysis of scientific data. It provides a multi-user web access environment to the Instant JChem (IJC) database. The grid view or form view generated in IJC can be opened in a browser and supports most IJC widgets. You can view, sort, and search chemical structures and alphanumeric data, as well as save lists of queries and search results. 【Features】 ■ Central component of Plexus Suite ■ Can be opened in a browser and supports most IJC widgets ■ Allows viewing, sorting, and searching of chemical structures and alphanumeric data, as well as saving lists of queries and search results *For more details, please refer to the related links or feel free to contact us.

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"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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Creating patent claims that cover all intended compounds without overlapping with prior examples is a significant responsibility and a very challenging task. The "Markush Editor" is a product that utilizes an R group definition list to automatically generate Markush claim documents, helping to avoid human errors. It frees you from the time-consuming and error-prone task of correctly listing all relevant substituents, allowing you to focus on finalizing the claims into complete legal wording. 【Features】 ■ Assists in drafting patent claims and Markush analysis ■ Automatically generates Markush claim documents ■ Automatically creates and edits Markush structures ■ Hierarchical R group representation *For more details, please refer to the related links or feel free to contact us.

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"Quick Pat" is a patent specification creation support system that allows for the rapid creation of experimental items with easy operation. It enables simultaneous work with team members, automatically generates abbreviation lists and standard phrases, and can also be utilized for paper writing (in Japanese/English). Additionally, it facilitates smooth handovers from predecessors and accommodates personnel fluidity, allowing for an understanding of data within the project. 【Features】 ■ Significant reduction in the time required for creating experimental items ■ Work guided by a wizard ■ Support through extensive data checking functions ■ Accurate input assistance via auto-text ■ A comprehensive view of the team's electronic notes and database ■ Real-time data sharing with chemists *For more details, please refer to the related links or feel free to contact us.

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Design HUB is a groundbreaking information platform that integrates "hypothesis-driven" and "data-driven" approaches to streamline the DMTA (Design, Make, Test, Analyze) cycle in the early stages of drug discovery. It also functions as a content hub, enhancing the efficiency and success rate of the entire drug discovery process. Furthermore, it provides secure information sharing capabilities to facilitate collaboration with external CROs and universities, supporting the efficient advancement of project tasks. **Features** - **Compound Design and Real-Time Analysis** - Can be used as a personal workstation or for brainstorming among multiple scientists. - Displays real-time information on the properties of drawn structures and known similar compounds. - Quickly reviews ideas through comparisons and filtering with existing compound library data, as well as examining pharmacophore models via three-dimensional structure drawing. *For more details, please refer to the PDF document or feel free to contact us.*

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JChem Engines provides advanced implementations for displaying, searching, saving chemical structures, and managing both structural and non-structural data. The data management functionality is a core engine widely embedded throughout a diverse range of ChemAxon applications, providing a fast and invisible backbone that research information science systems rely on. It offers "chemical intelligence" on the backend, storing chemical information in various database management systems. It provides advanced features for processing chemical structures, including complex structure and reaction searches. **Features** - Provides a fast and invisible backbone that research information science systems depend on - Offers "chemical intelligence" on the backend - Stores chemical information in various database management systems - Provides advanced features for processing chemical structures *For more details, please refer to the PDF document or feel free to contact us.*

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"Compound Registration" is a system built on a series of web services. For new low molecular weight compounds, it compares them with compounds already stored in the database to confirm uniqueness and issues compound numbers and lot numbers. The determination of uniqueness is carried out according to the business logic of the configurable companies. 【Features】 ■ A system built on a series of web services ■ Includes a database designed to store related structural information and ancillary information ■ If issues cannot be automatically resolved, they are classified into a staging area ■ Upon successful registration, compounds can be stored in a three-level hierarchy *For more details, please refer to the PDF materials or feel free to contact us.

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The "Compliance Checker" combines software systems with regulatory databases, providing a quick and easy way to check which laws and regulations apply to the compounds under investigation in various countries, ensuring proper handling of compounds in accordance with relevant laws in each country. It is used by many users, including pharmaceutical companies, CROs, and reagent suppliers, and we continuously improve the tool by incorporating feedback from these customers. 【Features】 ■ Check global drug regulations from structures (related laws from 18 countries and 5 international regulations) ■ Easy system integration and scalability ■ Intuitive GUI *For more details, please refer to the PDF materials or feel free to contact us.

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"Instant JChem Enterprise" is a desktop application for managing, searching, referencing, and analyzing chemical information such as reaction equations and structural formulas, along with related information. It functions as a frontend for enterprise databases like ORACLE and also allows for the construction of a local database on a PC. With simple operations, you can build a chemical database, and perform import, export, browsing, structure/reaction searches, and editing. 【Features】 - Build a chemical database with simple operations - Capable of import, export, browsing, structure/reaction searches, and editing - Property calculation functions such as pKa and logP are available within InstantJChem - Property values can be calculated the moment a structure is registered - Structure standardization functions can be incorporated *For more details, please refer to the PDF materials or feel free to contact us.

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PatCore provides a series of business logic necessary for compound registration as a web service. 'PatRegi|SM' flexibly accommodates various business policies of different companies through detailed configuration features. Requirements definition and business rules are templated, allowing for system implementation in a short period. 【Features】 ■ Flexibly responds to diverse business policies through detailed configuration features ■ Well-suited for compound registration from electronic lab notebooks ■ Linked with the regulatory check system CRAIS Checker ■ Manual registration from Instant JChem and bulk registration from SDF are possible *For more details, please refer to the PDF document or feel free to contact us.

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cHemTS" is a system that can instantly identify and verify HS codes from chemical structural formulas. ◎ It can identify substances even without knowing the official IUPAC name or CAS number. ◎ It can determine HS codes for new chemical substances as long as the structural formula is available. ◎ It allows for bulk checking of multiple structures. These features enable the identification of HS codes for chemicals quickly and easily, even without specialized knowledge. <Currently, we are distributing materials that clearly introduce the benefits of this system!> 【Overview of the materials】 ■ What is an HS code? ■ Challenges in HS code investigation for chemicals ■ Various features of cHemTS 　・Easy to use even for non-chemists 　・Promotion of system integration and automation through API 　・Business benefits 　・Security and confidentiality 　・Countries and regions supported *Please view the product materials along with the "PDF Download.

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Patocoa handles the "Elemental Analysis Group," suitable for basic items such as molecular weight and chemical formula. Calculates and displays values related to the elemental composition of molecules. Available with a Marvin license. 【Values calculated and displayed (excerpt)】 ■Mass: molecular mass ■Exact mass: molecular mass calculated from the most frequent natural isotopes of the elements ■Formula: chemical formula of the molecule 【Usage】 ■As a plugin for Marvin Sketch ■As a cxcalc command-line tool ■As a feature of Chemical Terms ■Utilized in custom applications using various APIs such as Java, .NET, and Microservices *For more details, please refer to the PDF document or feel free to contact us.

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Patocoa handles the "Structural Calculations Group," which is suitable for calculations of charge, conformer generation, localized energy, and more. We offer a lineup that includes the "Charge Plugin," capable of calculating partial charges, polarizability, and electronegativity, as well as the "Conformation Plugin" and "Geometry Plugin." 【Features】 ■ Charge Plugin: Calculation of partial charges, polarizability, and electronegativity ■ Conformation Plugin: Generation of conformers, superposition, and MD calculations ■ Geometry Plugin: Calculation of various geometric parameters of molecules *For more details, please refer to the PDF materials or feel free to contact us.

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The prediction of NMR spectra plays an important role in the validation of structures and the description of molecules. The "NMR Group" predicts 1H and 13C NMR spectra for organic compounds. 【Features】 ■ The prediction of NMR spectra plays an important role in the validation of structures and the description of molecules. ■ Predicts 1H and 13C NMR spectra for organic compounds. *For more details, please refer to the PDF document or feel free to contact us.

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Solubility is one of the key factors in drug discovery that determines the absorption and distribution of molecules, and it is always a target for optimization. Therefore, high-precision solubility prediction tools are extremely important in the early stages of development. 【Features】 ■ Predicts solubility based on the topology of the input molecule ■ Calculates solubility at various pH levels ■ Convenient for cases where only rough predictions are needed ■ Demonstrated very high-precision prediction results *For more details, please refer to the PDF document or feel free to contact us.

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Patcoare handles the 'Isomers Group' suitable for the generation of tautomers, stereoisomers, and resonance structures. Many compound databases are composed of 2D structures with incomplete information on stereochemistry and tautomers, which inevitably leads to ambiguity in stereochemistry and tautomerism when converting these compounds into 3D. The enumeration of tautomers and stereoisomers is essential for applications in virtual screening such as docking, 3D searching, and 3D-QSAR. 【Lineup】 ■ Stereoisomer Plugin: Generates stereoisomers ■ Tautomer Plugin: Calculates tautomers ■ Resonance: Generates resonance structures *For more details, please refer to the PDF materials or feel free to contact us.

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The "Partitioning Group" can predict the pH-dependent logD values in addition to the water/octanol partition coefficient. Predictions are based on the improved methods of Viswanadhan et al. for both logP and logD. The modifications applied include the redefinition of selected atom types (especially sulfur, carbon, nitrogen, and metal atoms) to adjust for electronic delocalization and consideration of ionization forms. 【Features】 ■ Predicts pH-dependent logD values in addition to the water/octanol partition coefficient ■ Predictions are based on the improved methods of Viswanadhan et al. for both logP and logD ■ The logP value of zwitterions is calculated from logD at the isoelectric point ■ Just as logD values are pH-dependent, logD calculations rely on the method for predicting pKa *For more details, please refer to the PDF document or feel free to contact us.

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Our company offers "Protonation Groups" suitable for predictions such as pKa (acid-base dissociation constant). We have a lineup that includes the high-precision pKa calculation program "pKa," the "Microspecies" program for predicting major structures at specific pH levels, and the "Isoelectric Point" program for calculating isoelectric points. 【Lineup】 ■ pKa: High-precision pKa calculation program ■ Microspecies: Predicts major structures at specific pH levels ■ Isoelectric Point: Calculates isoelectric points *For more details, please refer to the PDF materials or feel free to contact us.

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Optimization of pharmacokinetic and toxicity parameters is an important goal throughout the drug discovery project. The "ADMET Group" applies machine learning techniques to curated datasets to create reliable predictive models. By predicting hERG inhibition using trained models, we can assess the cardiotoxicity risk of candidate compounds. 【Features】 ■ Application of machine learning techniques to curated datasets ■ Creation of reliable predictive models ■ Prediction of hERG inhibition using trained models ■ Ability to assess cardiotoxicity risk of candidate compounds *For more details, please refer to the PDF document or feel free to contact us.

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The "Calculator Plugins" is a chemoinformatics toolkit based on integrated technology that achieves high performance and diverse applications. The calculations and property predictions made possible through its implementation will efficiently evaluate physicochemical properties and molecular descriptors that are pharmacologically relevant, even for hundreds of thousands of compounds, making it a powerful tool for lead generation and lead optimization. Our product line is divided into six groups called "bundles," allowing you to select the necessary bundle based on the items you wish to calculate. 【Features】 ■ Achieves high performance and diverse applications ■ Efficiently evaluates pharmacologically relevant physicochemical properties and molecular descriptors ■ A powerful tool for lead generation and lead optimization ■ Divided into six groups called "bundles" ■ Allows you to select the necessary bundle based on the items you wish to calculate *For more details, please refer to the PDF materials or feel free to contact us.

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The "Biomolecule Toolkit" is a HELM-based web service tool that bridges the gap between chemical information and biological information in handling complex biomolecules such as ADCs and peptides. It enables accurate storage, indexing, and database search of biomolecules. You can extend existing biologics management platforms or use it as a foundation for biomolecule registration systems, allowing you to utilize functions such as normalization, registration, and search of biomolecules tailored to your unique workflows and business logic. 【Features】 ■ Bridges the gap between chemical information and biological information ■ Enables accurate storage, indexing, and database search of biomolecules ■ Extends existing biologics management platforms ■ Can be used as a foundation for biomolecule registration systems *For more details, please refer to the PDF materials or feel free to contact us.

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"SARvision Biologics" is a desktop application that fills the gaps in existing biologics software. It provides foundational tools for reading and organizing data on biopolymers, as well as various tools to discover relationships between sequences and activities. A spreadsheet optimized for sequence analysis is provided, allowing for the handling of biopolymers such as nucleic acids, proteins, and peptides, including non-natural amino acids and chemically modified residues. 【Features】 ■ Supports research on peptides, antibodies, and RNA ■ Capable of handling peptides that include non-natural amino acids, cyclization, and chemical modifications ■ Visualization function for activity using heat maps ■ Highlights areas of interest *For more details, please refer to the PDF materials or feel free to contact us.

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