パトコア Product Lineup

Solubility is one of the key factors in drug discovery that determines the absorption and distribution of molecules, and therefore is always a target for optimization. For this reason, 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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Patocoa 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 ambiguities 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.

• others

The "Partitioning Group" can predict the pH-dependent logD value 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 (particularly 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 methods for predicting pKa *For more details, please refer to the PDF document or feel free to contact us.

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Our company handles "Protonation groups" suitable for predictions such as pKa (acid-base dissociation constant). We offer a lineup including the high-precision pKa calculation program "pKa," "Microspecies" for predicting major structures at specific pH levels, and "Isoelectric point" for calculating isoelectric points. 【Lineup】 ■ pKa: High-precision pKa calculation program ■ Microspecies: Predicts major structures at specific pH levels ■ Isoelectric point: Calculation of 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 materials or feel free to contact us.

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"Calculator Plugins" is a chemoinformatics toolkit based on integrated technology that achieves high performance and diverse applications. By implementing it, calculations and property predictions become possible, efficiently evaluating 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 choose 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" ■ Choose 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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"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 the 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 of activity through 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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"AMEDEO" functions as an idea generator that allows non-experts to easily utilize advanced tools available in data science (AI and machine learning) to accelerate the lead optimization cycle. It learns about the data and builds and selects predictive models. It then clearly suggests which compounds should be created next. By simply answering a few easy questions regarding goals such as optimization items, it proposes candidates for biopharmaceuticals or small molecule drugs. 【Features】 ■ Idea generator to accelerate the lead optimization cycle ■ Learns about data and builds and selects predictive models ■ Clearly suggests which compounds should be created next ■ Just answer a few easy questions regarding goals such as optimization items ■ Proposes candidates for biopharmaceuticals or small molecule drugs *For more details, please refer to the PDF document or feel free to contact us.

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The commercial reagent catalog database has high usage fees and lacks sufficient information on domestic regulations and SDS. Pharmaceutical and chemical companies have had to go through the trouble of requesting catalogs from individual reagent manufacturers to ensure proper management in compliance with domestic regulations, such as hazardous materials management, and to organize the necessary information for reagent management and purchasing systems. SMARTS is a reagent catalog database with structural formulas that addresses these issues all at once and complies with domestic regulations.

• others

A reagent management system ideal for pharmaceutical and pesticide companies handling various types of chemical substances, enabling reliable and easy compliance with regulations. Researchers' productivity significantly increases as they can search for reagents by CAS registration number, reagent name, or structural formula, facilitating inventory and ordering! During legal revisions, it works in conjunction with CRAIS Checker to provide comprehensive regulatory checks and updates on legal information, allowing for timely and proper management of chemical substances. It can also manage biological reagents composed of multiple containers appropriately. ＼ Outstanding Usability ／ ■ Supports structural searches ■ Easy to use anywhere with handheld devices! ■ Compatible with RFID tags (IC tags) ＼ Strong Support for Chemical Substance Regulations ／ ■ Clear legal information ■ Management standards based on regulations can be set ■ SMARTS catalog can be utilized, making it easy to maintain legal master and reagent catalogs ■ Management and aggregation tables compliant with laws such as the Fire Service Act, PRTR, and Poisonous and Deleterious Substances Control Act ■ Prevents unauthorized use by linking with electronic safes and key boxes 【System Configuration】 ■ Can integrate with internal and external purchasing systems, electronic lab notebooks, and CRAIS Checker ■ Installation possible on both cloud (AWS) and on-premises systems

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The "CRAIS Checker" is a system that allows for instant verification of legal regulations regarding narcotics, designated drugs, toxic substances, and other hazardous materials based on their chemical structures. This product enables immediate determination of compliance with various regulations, thereby effectively and efficiently strengthening compliance systems. By promoting the automation of regulatory checks, it allows for more reliable regulatory responses without diminishing research efficiency. ◆NEW◆ Compliance with chemicals causing skin disorders Identification of substances that require the use of chemical protective gloves and equipment based on Article 594-2 of the Occupational Safety and Health Regulations. With the amendment to the Occupational Safety and Health Act coming into effect on April 1, 2024, the use of protective equipment such as chemical protective gloves will be mandatory for chemicals causing skin disorders. Using the CRAIS Checker, relevant substances can be easily identified from chemical structures, and threshold values can be confirmed. 【Features】 ■ Achieves high-precision verification of regulated substances with extremely low misjudgment rates ■ High reliability supported by a large user base ■ Rapid response to legal amendments ■ Accurate processing of various representations of chemical structures ■ Compliance with ambiguous regulatory structures and comprehensive regulations ■ Easily integrates with internal systems such as electronic lab notebooks and reagent management *For more details, please feel free to contact us.

• Software (middle, driver, security, etc.)