Excelra has announced a partnership with Patcore to provide Japanese customers access to Excelra's scientific data and analytics products. Excelra is one of the world's leading companies in data and digital insights. Its GOSTAR platform is the largest manually curated medicinal chemistry information database, offering comprehensive and structured SAR (structure-activity relationship) data on over 9 million compounds. Excelra's GOBIOM includes the most extensive manually curated collection of verified and estimated biomarkers, providing critical insights into the relationship between biomarkers (biological indicator compounds) and diseases. Patcore is a highly specialized informatics company that supports researchers in the life sciences and chemical industries. This partnership leverages Patcore's strengths, which include experience working with some of Japan's largest pharmaceutical companies, biotechnology firms, chemical companies, and government agencies, to support Excelra's growth in Japan. For more details, please visit our website at the link below.

Chemical.AI, a global leader in artificial intelligence (AI) for synthetic route design and prediction, and Chemaxon, a leading company in chemical and biological software development, have announced a strategic partnership that will allow access to Chemical.AI's reverse synthesis tool, ChemAIRS, as an option from Chemaxon's drug discovery platform, Design Hub. This collaboration creates compatibility between Chemical.AI's ChemAIRS and Chemaxon's Design Hub, enabling a seamless user workflow and one-stop service that integrates compound design tracking and prioritization features from Design Hub with the innovative synthetic routes generated in minutes using ChemAIRS's diverse strategies. For more details, please visit our website.

Chemaxon, a leader in the development of cheminformatics software for life sciences research, has announced the appointment of Richard Jones as Chief Executive Officer (CEO). Richard succeeds the owner, Ferenc (Csizi) Csizmadia, in this role. Csizi will continue to serve as a founder while focusing on the establishment of Ancestralize, which is centered on health and well-being in the digital age. Additionally, coinciding with Mr. Richard's appointment, Chemaxon's Budapest office has relocated to the newly constructed environmentally friendly office park, Váci Greens, on the east side of the Danube River. A new logo and spelling have also been announced. For more details, please visit the news article on our company's homepage via the link below.

As incidents related to dangerous drugs continue to emerge as a social issue, the Ministry of Health, Labour and Welfare has introduced "comprehensive designation," which categorizes substances with similar structural components as illegal drugs. This includes strengthening regulations on the manufacture and sale of designated drugs, as well as prohibiting possession and use. Additionally, Tokyo, which has its own drug regulations, is also strengthening penalties under the "Tokyo Ordinance on the Prevention of Drug Abuse." For pharmaceutical and chemical companies that handle various chemical substances daily, it has become essential to verify the latest legal regulations concerning the chemicals they intend to handle before taking any action. However, the increasing regulatory burden raises the risk of overlooking regulatory information. The CRAIS Checker, which rapidly determines the regulatory status of chemical substances based on their structural formulas, addresses recent regulations that are difficult to manage through investigations of CAS numbers or lists of regulated substances, thereby supporting quicker and more reliable compliance responses. Furthermore, our regulatory substance check technology has been selected as a solution for regulatory drug compliance by the non-profit organization Pistoia Alliance, and we also offer a "Compliance Checker" that complies with drug regulations in North America, various European countries, and India, which is available in the global market.

Currently, our regulatory substance assessment software, "CRAIS Checker," is widely used by many companies in Japan and is set to make its overseas debut with a new specification following its adoption in the Pistoia Alliance CSCS Project. In the global arena, the movement towards compliance with chemical substance management regulations has become increasingly stringent, and pharmaceutical companies have been struggling with the complex regulations that vary by country. In response, the Pistoia Alliance launched the Controlled Substance Check Service (CSCS) project last year, aiming to provide a global regulatory information source within a single system. Our company, in collaboration with our partner ChemAxon, applied for the development of this system and has now been officially selected for adoption. This recognition is based on our extensive track record and operational know-how in Japan, and we sincerely thank all the domestic users who have helped us develop our products thus far.

Evotec AG has introduced and started operating the "Compliance Checker" at all of its research sites to support the proper handling and storage of chemicals at research facilities worldwide. There are various chemical regulations and movements in many countries and regions, and particularly in cases involving multiple countries, such as collaborative research and outsourcing, it has previously taken a lot of difficulty and time to understand these regulations and keep information up to date. The "Compliance Checker" is a technology and content package that provides an interface and backend integration tool to identify, warn, and assist in the proper handling of regulated substances. Alex Drijver, CEO of ChemAxon, the global distributor of Compliance Checker, stated, "We are pleased that Compliance Checker has been adopted by a company like Evotec, which has research sites around the world and conducts various research activities. We believe that Compliance Checker provides the capability to enhance customers' compliance levels without difficulty."

Patocoa Co., Ltd. (Headquarters: Chiyoda-ku, Tokyo) has introduced the reagent management system "CRAIS Reagent" and the regulatory compound check system "CRAIS Checker" to Sumitomo Dainippon Pharma Co., Ltd. (Headquarters: Chuo-ku, Osaka). These systems have been implemented in all research laboratories handling reagents at Sumitomo Dainippon Pharma and have been in full operation since January 2013. They are expected to strengthen the compliance framework regarding chemical substances, centralize the processes from reagent purchase to disposal, reduce expenses related to reagents, and improve the purchasing flow through integration with the purchasing system.

Patocoa Co., Ltd. (Headquarters: Koto-ku, Tokyo) has received an order for an unlimited domestic user license for the chemical structure search engine "JChem Cartridge for ORACLE" from Shionogi & Co., Ltd. (Headquarters: Chuo-ku, Osaka). Shionogi will replace its traditional search engine with JChem Cartridge to manage chemical structure-related information generated during the research process, enabling faster and more efficient management of large volumes of data. Additionally, by web-enabling and providing web services for the system, it will facilitate integration with related systems, thereby improving convenience for researchers and reducing management costs.

Patocoa Co., Ltd. has received a global license for the software "JChem Cartridge for ORACLE" from Eisai Co., Ltd. (Headquarters: Bunkyo-ku, Tokyo) to manage core information for drug discovery research. This system will be used to manage chemical structure information generated during the research process at Eisai's research and development bases around the world. At the same time, the chemical substance regulatory compound check system "CRAIS Checker," which has been used at domestic research bases, will be transitioned to a global license to promote compliance enhancement worldwide.

Daiichi Sankyo Co., Ltd. and Patcore Co., Ltd. have concluded a contract for the domestic site license of the regulatory substance check system "CRAIS Checker." The possession and proper handling of regulated substances such as narcotics, psychotropic drugs, and toxic substances are legally required to be accurately monitored. Pharmaceutical research necessitates the handling of a wide variety of chemical substances, and the effort and time required to confirm the regulatory status of these substances within a company is considerable, which is recognized as an issue that pharmaceutical companies need to address. Additionally, the number of regulated substances is on the rise each year, making it essential to quickly capture this information and provide feedback within the company, thus creating a demand for a reliable IT system. To address these issues, Daiichi Sankyo has introduced "CRAIS Checker," and researchers at the company's development center will utilize "CRAIS Checker." "CRAIS Checker" is a system that determines the regulatory status based on chemical structures, which can express chemical substances universally, and it complies with numerous regulations, including the Narcotics and Psychotropics Control Act and the Poisonous and Deleterious Substances Control Act.

Tokyo Chemical Industry Co., Ltd. and Patcore Co., Ltd. have entered into a contract for the regulatory substance check system "CRAIS Checker." The possession and proper handling of regulated substances such as narcotics, psychotropic drugs, poisons, and hazardous materials are required by law to be accurately monitored. Reagent manufacturers need to provide regulatory information about their reagents to various companies, and they have been conducting regulatory checks through a stringent check system. However, in recent years, the number of regulated substances has been increasing year by year, and the complexity of laws and regulations has necessitated more careful verification of regulatory compliance. This time, Tokyo Chemical Industry has adopted the regulatory check system "CRAIS Checker" to further enhance its checking processes. Additionally, "CRAIS Checker" will be provided as a cloud service, significantly reducing hardware investment and operational burdens compared to installing the system in-house.

ChemAxon adopts Instant JChem for chemical data management in the Drug Discovery and Medical Technology Infrastructure Program ChemAxon, a leading provider of cheminformatics software in the life sciences industry, announced on September 1, 2010, that it has licensed its Instant JChem to the Drug Discovery and Medical Technology Infrastructure Program of the RIKEN independent administrative institution. Instant JChem will be used in RIKEN's Drug Discovery and Medical Technology Infrastructure Program to support the registration, sharing, and analysis of compound information. Instant JChem is a desktop application designed for managing and utilizing chemical structures and their related data stored on local machines or servers. The product incorporates ChemAxon's JChem enterprise cheminformatics technology and allows for integration with other technologies and data sources.

As part of the Ministry of Education, Culture, Sports, Science and Technology's Life Science Comprehensive Database Project (LSDB), the National Institute of Advanced Industrial Science and Technology has adopted ChemAxon's JChem Base for the chemical structure search engine of the Japan Comprehensive Glycobiology Database (JCGGDB: http://jcggdb.jp). GlycoChemExplorer → http://jcggdb.jp/GlycoChemExplorer/ JChem Base is a development tool for cheminformatics applications that enables the accumulation and search of chemical structures. By combining JChem Base with various relational database management systems, it achieves fast structure searches.

Recently, the CRAIS Checker, a regulatory substance check system, has been introduced into the reagent management system of the RIKEN (The Institute of Physical and Chemical Research). This system will be integrated into RIKEN's reagent management system. Proper management of reagents is required based on laws and regulations governing chemical substances such as narcotics, stimulants, and poisons. However, in research institutions that handle a wide variety of compounds, a significant amount of effort has been needed to determine compliance with the latest laws and regulations. The CRAIS Checker is a system that instantly determines the compliance status of regulatory substances from the structural formulas, which are a universal notation method for chemical substances, and it has a proven track record in pharmaceutical and chemical companies.

Japan Tobacco Inc. is using the chemical information platform from ChemAxon, and a case study has been published by Fujitsu, which provided support for the system implementation. Please see the link for more details.

There are various regulations regarding chemical substances from the perspective of safety guarantees, but in legal terms, they are primarily regulated by substance names, making it difficult to determine them from chemical structures. Additionally, for organizations handling chemical substances, proper management of regulated chemicals is one of the important compliance issues. However, the diversity of regulated compounds and the fact that many organizations handle a wide variety of chemicals require considerable effort to address these issues. The regulatory compliance check system "CRAIS Checker" was developed to solve such problems and has been used by approximately 2,000 users in pharmaceutical and chemical companies, making it the largest regulatory substance check system in the country. Recently, it has been introduced to the National Institute of Health Sciences, a public institution.

In the renewal of NITE-CHRIP on March 19, 2019, ChemAxon's chemical structure drawing/search technology was implemented. In the extended search, it became possible to directly draw chemical structures for structure searches. The main changes in the renewal of NITE-CHRIP on March 19, 2019, are as follows: 1. In the list of regulations, it is now possible to check links to summaries and related information for each regulation, as well as information from relevant ministries. 2. It is now possible to link to the list of regulations from the search results screen. 3. In the search condition input screen, it is now possible to draw chemical structures. (Extended search) *Source: Excerpted from https://www.nite.go.jp/chem/chrip/chrip_search/html/update.html

Accurately calculated molecular properties significantly impact the understanding of the relationship between predicted properties and measured values, the training of predictive models for new targets, and the prediction of properties for novel entities. ChemAxon's predictive tool, Calculator Plugins, is widely accepted and utilized in both industry and academic research, particularly for more complex molecular property predictions such as ionization, lipophilicity, and solubility. Continuous accuracy evaluation has been part of our strategy in the development of these algorithms. To make this step automated, reproducible, and transparent, we have decided to develop and publish a program that automatically generates reports on the system. For more details regarding this report, please check the link.

ChemAxon has announced the addition of direct links to vast scientific information and other publicly available information accessible through "Google Scholar" and "Google Patents," which Google indexes, from its widely used popular chemical editor MarvinSketch (hereinafter referred to as MS). Scientists want to gain new insights based on existing knowledge when designing chemical substances and wish to avoid issues such as harmful toxicity, difficult synthesis, and patent protection. Therefore, the best way to achieve this is to quickly access relevant information while drawing new structures in a chemical editor like ChemAxon's MS. This "Google chemical search button" allows users to directly search Google Patents and Scholar from the chemical editor, developed through close collaboration between ChemAxon and Google, and is available to all customers with a license starting from release 20.16. For more detailed articles, please see the link.

As the library of existing and hypothetical chemical substances continues to grow, reaching sizes of many orders of magnitude, traditional cheminformatics tools and hardware infrastructure become inadequate. Questions that seem simple yet are fundamentally important for drug design, such as "Is this compound included in the library?" and "What are the ten most similar compounds in this collection?" become challenging to answer within acceptable response times in these ultra-large spaces. This paper discusses the current challenges in searching large chemical libraries and explores approaches that could provide drug designers, medicinal chemists, and cheminformaticians—who are trying to explore far beyond chemical space to track the next optimal and novel synthetically accessible bioactive structures—with groundbreaking solutions at the "Mars helicopter" level.

"Can even new drugs be discovered from commercially available compounds?" The size of the drug-like chemical space is estimated to be about 10^63 molecules. It is expected that future drugs will be found somewhere in this vast space. To enable chemists to easily access this chemical space, several compound vendors are building commercial databases of available compounds or drug-like compounds that are predicted to have a high likelihood of being synthesized. Many pharmaceutical companies are also building their own databases. ChemAxon provides access to various databases through its compound design platform "Design Hub," and we have compiled this information into a white paper, so please take a look.

▶ChemAxon's Response to CVE-2021-44228 ("Log4Shell") and CVE-2021-45046 Initial Release: December 15, 2021 Update: January 3, 2022 This vulnerability was disclosed by the Apache Log4j project on December 9, 2021 (Thursday). If exploited, it could allow remote attackers to execute code on the server if the system logs a string value controlled by the attacker to the affected endpoint. Immediately upon recognizing this vulnerability, ChemAxon evaluated all cloud hosting systems and on-premises software for customers, identified those that could be affected, and systematically began to address any exposures. All affected ChemAxon products have been updated to use log4j2.16, so no new incidents pose additional threats. For more details, please visit the Patcore or ChemAxon website.

According to Japan's Chemical Substances Control Law (CSCL), businesses must notify the government with a chemical structure file before manufacturing or importing small quantities of new chemical substances. The National Institute of Technology and Evaluation (NITE) released a MOL file creation system on September 14, 2018, to assist businesses in creating their chemical structure files, utilizing MarvinJS, an online chemical structure editing software from ChemAxon. "We decided to use MarvinJS, which can be created in a web environment, to make the file creation process easier for businesses," said a NITE representative. "Thanks to Patcore, the exclusive distributor of ChemAxon in Japan, we have been able to enhance our strong presence in the cheminformatics market in Japan. With NITE's platform, we can further stabilize our presence by introducing Marvin JS, a market-leading online chemical editor, to a wider audience. We look forward to collaborating with Japanese government agencies in the long term." - Ferenc Csizmadia, CEO of ChemAxon.

The SAMPL (Statistical Assessment of the Modeling of Proteins and Ligands) challenge aims to evaluate the accuracy of biomolecular and physical modeling for rational drug design. The recently announced SAMPL6 assessment focused on the prediction of the octanol-water partition coefficient (logP). In this blind challenge, 91 predictions were submitted from 17 research groups for 11 compounds, utilizing quantum mechanics, molecular mechanics, knowledge-based, empirical, and hybrid methods. Among these, highly accurate methods were identified, with RMSE remaining below 0.5 logP units for 10 different methods. Inspired by these results, we verified the accuracy of ChemAxon's logP prediction tool. As a result, only one case (SM11) out of 11 had an absolute error exceeding 0.5, which was found to be the largest average error among empirical methods. The calculations of ChemAxon logP demonstrated high accuracy in predictions, suggesting that this model can contribute to the optimization of new molecules or experimental conditions throughout drug discovery projects. For more details, please see the link.

Patcora Inc. (CEO: Akihiro Nakamura, Headquarters: Chiyoda, Tokyo) will launch "QuickPat," a patent specification drafting support system commercialized based on a patent specification experimental item creation support system developed by a major domestic pharmaceutical company. This system enables the reduction of the diverse work time required for creating patent specification experimental items to less than about one-third (※), contributing to the acceleration of new drug research and development. The system utilizes internal information assets such as electronic notebooks and compound/active databases to create drafts of experimental items, significantly shortening the time required for drafting patent specification experimental items. Additionally, various checking mechanisms allow for the creation of accurate and robust experimental items. Along with the sale of this system, integration services will be provided to connect the electronic lab notebooks of implementing companies and reflect their patent specification drafting policies. Patcora is focused on the chemical information systems business and aims to contribute to the acceleration of new drug research and development through highly specialized solutions. (※) Based on the experiences of existing users from surveys; results may vary by case.

The pharmaceutical industry is constantly under immense pressure to address the high attrition rates in drug development. Efforts to reduce the number of failures related to efficacy and safety through the analysis of potential correlations with the physicochemical properties of low molecular weight candidate compounds have not yielded clear conclusions due to limitations in data volume at various companies. This paper retrospectively analyzes drug candidates from AstraZeneca, Eli Lilly, GlaxoSmithKline, and Pfizer, discussing their efficacy. The aforementioned companies use ChemAxon's property calculation tools to perform physicochemical property calculations.

Recently, the Pistoia Alliance announced the case study "Compliance Management of Regulated Substances Across Multiple Sites" at Novartis. The Japanese version is available at the link provided.

Patcoare Inc. (Headquarters: Chiyoda, Tokyo; CEO: Akihiro Nakamura; hereinafter referred to as "our company"), which specializes in chemical information systems, has received the "Japan Bio Venture Encouragement Award" at the "10th Japan Bio Venture Awards" hosted by Fujisankei Business Eye (Nihon Kogyo Shimbun). The Japan Bio Venture Awards aim to contribute to the promotion of industry in our country by recognizing innovative research results, promising business models, and novel and innovative bio-related equipment and systems. This award is a recognition of our company's business model for the "CRAIS Checker," a regulatory substance check system based on chemical structural formulas, which was the first of its kind to be commercialized in the world.