The viability of a chemical substance for commercial application is determined, in part, by its physicochemical properties, but also by its ADME and toxicity characteristics. 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 planning of experimental measurements. Knowledge of the behaviour of a compound allows scientists to assess the likelihood of its success in a given field of endeavour prior to synthesis, and reduce the time it takes to collect experimental data and minimize sample consumption after synthesis.
Developing prediction models since 1995, ACD/Labs offers solutions for in-silico screening, optimization, and structure-based design of compounds. The 2009 merger between ACD/Labs and Pharma Algorithms brought together two industry leaders and resulted in the further refinement of these powerful and robust prediction tools.
In-silico screening tools available in ACD/Labs collection of computational software include:
Based on powerful prediction algorithms, users can consider critical drug-like properties for compounds designed for oral delivery by screening and targeting compounds with predicted physicochemical properties such as calculated octanol/water partition coefficient or the number of hydrogen bond donors and acceptors. Quickly determine the viable subsets of candidate structures from larger sets of compounds.
Guide experiments by selecting appropriate in-vitro assays using in-silico screening tools to identify promising compounds with specific characteristics relating to absorption, distribution, metabolism, and excretion. Predict a number of outcomes for your compounds including Cytochrome P450 activity, P-gp specificity, oral bioavailability, absorption, and BBB penetration. Enhance your understanding of structure-property relationships to guide your research efforts and support decisions on routes of synthesis.
Gain early insights into the potential toxicity of your compound by predicting toxicity endpoints for a number of outcomes including genotoxicity, hERG inhibition, Cytochrome P450 inhibiton, and more. Expand your understanding about the probable sites of metabolism for major CYPP450 isoforms; visualize hazardous structural fragments; or simply predict relative binding affinities to the Estrogen receptor.
ACD/Labs collection of screening tools enables researchers to quickly profile compounds and examine correlations between a given property and a set of structural descriptors. These QSAR-based predictions for physicochemical, ADME, and toxicity properties provide a clear understanding of structure-property relationships that guide researchers in making better and more informed decisions about their compounds and the investigative work carried out.
