パトコア List of Products and Services

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.

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.

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.

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.

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," which can calculate 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.

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.

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.

Patocoa handles the "Elemental Analysis Group," which is 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 forms】 ■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.