This service provides essential information on the vulnerability of compounds to help direct medicinal chemistry activities and pharmacokinetic modeling.
The following values and properties can be calculated and predicted using our software:
The main advantage of Quantum’s software is the quality of the underlying physical models. Most competing approaches use different kinds of fragment based descriptors to calculate the molecular properties from known properties of similar compounds (QSAR). Such models that rely heavily on additivity of molecular properties are often overparametrized and lack direct physical justification. As a result, the prediction power of the models may be very good for structures similar to those used in the training set and may not be sufficient for absolutely novel compounds. Quantum’s software derives molecular properties from first principles based on direct models using advanced quantum mechanical analysis of molecular interactions and thermodynamics. The service predicts both water and dimethylsulfoxide (DMSO) solubility of organic compounds at various temperatures and pH values (from 0.0 to 14.0). The accuracy of calculations for most structures is usually better than 0.2-0.5 logS units; for more complicated molecules the error can be up to 0.8-1.1 logS units. Such parameters as the solvent temperature, pH and ion strength are adjustable. The results of the calculations are represented both in logarithmic (LogS) and absolute (g/l) units.
The figures below demonstrate calculated solubility in water and DMSO for over 1300 and 60 compounds, correspondingly, plotted against their experimental values. The white points on the water solubility graph represent the LogS values calculated for a number of commercially available drugs taken from the Drug Bank database. Whereas, the blue points show our performance for a set of generic molecules taken from the Virtual Computational Chemistry Lab. The points on the DMSO solubility graph represent the LogS values calculated for a number of chemicals taken from the Gaylord Chemical Corporation database.