Physicochemical Property Prediction and Property-Based Design
The viability of a chemical substance for commercial application is determined, in part, by its physicochemical properties. Evaluation of molecular physical properties is important for many groups in different areas of research—in silico screening, prediction of biological activity and toxicity, evaluation of transport and distribution (in the environment and within different species), and experimental measurements planning. Knowledge of the behavior of a compound allows scientists to assess the likelihood of its success in a given field of endeavor prior to synthesis, and reduce the time it takes to collect experimental data and minimize sample consumption after synthesis.
Many mathematical models have been applied to help assess and predict property concerns of broad chemical interest; at ACD/Labs we focus on prediction of molecular physical properties based on structure. We have been developing and refining our models in this core area of expertise since 1995, and offer solutions for prediction of physicochemical properties and application of this information in molecular design to fit experts and casual users.
ACD/Labs' PhysChem predictors are being used in areas as diverse as environmental risk assessment, drug discovery, agrochemical research, property profiling for preformulation, and research into new flavors and fragrances. Ultimately helping to reduce the cost of development and increasing efficiency.
A number of Fortune 500 pharmaceutical companies have chosen to deploy ACD/Labs predictors to chemists' desktops worldwide, ensuring that drug-like characteristics can be monitored from early discovery and through development, facilitating the process of bringing drugs to market. The newest addition to our PhysChem product line, ACD/Structure Design Suite, provides a medium for property-based optimization of molecular structure, adding to ACD/Labs' portfolio of products for medicinal chemistry.
Our collaboration with Chemical Abstracts Service (CAS) has provided scientists with calculated properties for over 12 million chemical structures in the CAS registry. The molecular property data available includes; number of hydrogen donors, number of hydrogen acceptors, number of freely rotatable bonds, molecular weight, logD, logP, pKa, and aqueous solubility.
To learn more about ACD/Labs' PhysChem product line, please review the corresponding product pages.
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