Octanol-water partition coefficient calculation software tools | Drug discovery data analysis
The octanol/water partition coefficient, logP, is one of the most important physico-chemical parameters for the development of new metal-based anticancer drugs with improved pharmacokinetic properties.
Provides interactive on-line prediction of logP, water solubility and pKa(s) of compounds for drug design (ADME/T and HTS) and environmental chemistry studies. ALOGPs was developed with 12908 molecules from the PHYSPROP database using 75 E-state indicies. 64 neural networks were trained using 50% of molecules selected by chance from the whole set. It also displays values calculated with Pharma Algorithms LogP, LogS and pKa, Actelion LogP & LogS, Molinspiration logP, KOWWIN logP, ALOGP, MLOGP implemented in the DragonX software, XLOGP2 and XLOGP3 programs and ChemAxon logP calculator.
Provides an indispensable instrument for predicting logP values before synthesis. CompuDrug's PrologP calculates the accurate logP values (negative logarithms of the n-octanol/water partition coefficient) for organic compounds, in most cases, within an error range that is not significantly higher than the measurement error of the actual logP value. It is also useful if the compound decomposes during measurement, or when the compound is toxic. Three calculation algorithms can perform calculations. Two of them are linear models: one is based on the Rekker fragmental method, the other on the Ghose-Crippen atomic method, while the third one is a neural network model.
Predicts properties from simple structure input. Percepta Predictors is an in-depth understanding of structure-property relationships with ACD/Labs' fully powered predictive models for physiochemical and absorption, Distribution, Metabolism, and Excretion (ADME) properties, and toxicity endpoints. It evaluates predictions in single structure or spreadsheet view each module offers different prediction-specific tools/information including: Color coded mapping on the structure to highlight atomic/substructure contributions, interactivity with structures to assess contributions from different structural elements, graphs showing the effect of pH, and calculation protocols.
Uses as a range of structure based prediction tools. ChemAxon’s Calculator Plugin suite is a cheminformatics toolkit built on integrated technologies that achieve unmatched performance and versatility. It offers solutions to a wide range of problems faced by researchers with all levels of modeling expertise. Implemented calculations and property predictions efficiently evaluate pharmaceutically relevant physicochemical properties and molecular descriptors even for hundreds of thousands compounds, making it a powerful lead generation and lead optimization tool.
Allows calculation of other molecular properties including PSA, Rule of 5 parameters and molecular drug-likeness. Interactive logP calculator is the Molinspiration Property Calculator. This web server is an easy interactive calculation of molecular properties, generation of quantitative structure-activity relationship (QSAR) tables. When entering multipart SMILES in the text entry box, the program automatically selects the main part for which properties are calculated.