ACD/LogP DB

List of Features

ACD/LogP DB allows you to

• Display the structure and its calculated logP along with the uncertainty of calculation.
• Evaluate the Calculation Protocol: a summary of the contribution to the estimated logP value from each atom in the molecule. If there is any aspect of the structure, such as the presence of a tautomeric form, which affects the accuracy of the predicted value, ACD/LogP DB will display this warning prominently in the Results window.
• Calculate Polar Surface Area (PSA) and Freely Rotatable Bonds (FRB), and review the "Rule of 5" compliance.
• Review the bioconcentration factor (BCF) and the adsorption coefficient (K_oc) for the neutral form of the molecule.
• Search the database of experimental logP values according to structure, substructure, or structural similarity, as well as by molecular weight, molecular formula, compound name, and logP value. The references to original papers or reviews, structure, name, and logP values are given for each entry in the database.
• Create databases of experimental values, and include them into algorithm training to increase the accuracy of predictions.
• Graph database values to evaluate trends.
• For small libraries and other data sets with fewer than 999 structures, import and process SDfiles using the standalone desktop version of the software.
• Export calculation results to an SDfile. It is also possible to calculate logP values for up to 999 compounds at once while exporting.
• For customers who have several ACD/PhysChem modules, it is now possible to calculate all properties for their compound at once, view them all on the screen (History Window), and export them to an SDfile.

This product includes: ACD/LogP predictor, an ACD/PhysChem databasing module with the database of experimental logP values, ACD/ChemSketch, and ACD/PhysChem Accuracy Extender (LogP module).