What's New in ACD/Percepta

Software Release: Version 2016.1

General ACD/Percepta Platform

  • Support of IUPAC International Chemical Identifier (InChI) notation for import and export
  • What's New in Percepta. New Release: Version 2016.1
  • Greater flexibility in structure filtering through implementation of 'fuzzy' searches—options to include allowed/unwanted element lists, aliphatic/aromatic/any atom types, different bond types, etc. Click to expand
  • Improved Reporting Click to expand

pKa

Enrichment of the ACD/pKa Classic algorithm resulting from collaboration with a leading pharmaceutical company. Click to expand

LogP*

Ease of Use improvements—easily view the contribution from Classic and GALAS logP algorithms to the Consensus model (mouse-over the algorithm 'name' for details). The same details are also included in reports. Click to expand

PhysChem and PhysChem Profiler

  • Addition of Molar Volume (cm3) and molar refractivity (cm3) Click to expand

Boiling Point/Vapor Pressure

Inclusion of new properties:

  • Enthalpy of Vaporization at Boiling Point (kJ/mol)
  • Flash Point (with temperature unit of choice—Celsius, Fahrenheit, Kelvin, Rankine) Click to expand

Volume of Distribution

  • A new mechanistic algorithm based on the Oie-Tozer pharmacokinetic equation has been implemented for the prediction of Volume of Distribution to account for drug binding in plasma and tissue. (Unbound fraction in plasma is estimated using ACD/Labs' trainable %PPB model, while a newly developed physicochemical model is used to predict tissue binding.)
  • Redesign of module interface
    • Manually edit logP and Fraction unbound in plasma to simulate the effect of changing these parameters on volume of distribution
  • Improve prediction accuracy according to your experimental data by selecting the desired logP algorithm and/or user library of logP values and %PPB Click to expand

Aquatic Toxicity*

Addition of new model that estimates IGC50 (50% inhibitory growth concentration) for ciliate protozoa (Tetrahymena pyriformis). The model was parameterized on a data set of more than 1000 compounds (industrial high production volume [HPV] compounds, simple organic chemicals, agrochemicals, anthropogenic environmental pollutants, etc.). Reliability Index and training of the model with user-defined data is included. Click to expand

*Applied in desktop prediction modules and Batch (for Windows OS only, contact us at info@acdlabs.com to enquire about the upcoming LINUX release).

hERG Inhibition*

Ten-fold increase in the number of compounds in the modules internal library (from 500 to >6500), from PubChem, ChEMBL, and peer-reviewed literature; for better coverage of pharmaceutically relevant chemical space providing improved accuracy and reliability of predictions.

*Applied in desktop prediction modules and Batch (for Windows OS only, contact us at info@acdlabs.com to enquire about the upcoming LINUX release).

Absolv DB*

Approximate 40% increase in the internal library of Abraham solvation parameters with the addition of ~3000 new chemical and drug-like compounds.

*Applied in desktop prediction modules and Batch (for Windows OS only, contact us at info@acdlabs.com to enquire about the upcoming LINUX release).

Blood-Brain Barrier Permeation*

Improve the prediction accuracy of BBB permeation by applying %PPB training library in the prediction of "Fraction unbound in plasma" (a contributing parameter from Protein Binding).

*Applied in desktop prediction modules and Batch (for Windows OS only, contact us at info@acdlabs.com to enquire about the upcoming LINUX release).

Click to expandSoftware Update: Version 2015, Pack 2

Click to expandView What's New in the previous version