ACD/Labs Add-ins for ISIS

Version 4.0 to 4.5

pK_a Prediction

• Additional mode of pK_a calculation - pK_a for every dissociation centers when all other atoms are neutral.
• Possibility to view real dissociation forms in ISIS/Base with easy determination of deprotonating centers (pK_a Batch only).
• Implemented training system for new calculation mode.
• Ability to restrict range of calculated pK_a values.

• Ability to prohibit calculation of amides, sulfonic and sulfuric acids, which allows to calculate complex peptides and indicators.

LogD Prediction

• Possibility of training using pK_a training information.
• Ability to treat amides and aliphatic alcohols as non-ionizable compounds, which allows to calculate complex peptides and sugars.

Within the ISIS interface, you can incorporate pK_a and LogP user databases (UDB) to improve the accuracy of LogP, LogD and pK_a predictions.

• Possibility to calculate Aqueous Solubility, Bioconcentration Factor and Adsorbtion Coeeficient.

LogP Prediction

• Implemented training system.