ACD/ADME Suite

Software for the prediction of ADME properties from chemical structure.

Now Shipping on the New ACD/Percepta Platform

With the release of our version 2012 software, our PhysChem, ADME, and Tox tools have been migrated to the new ACD/Percepta platform. Equivalent functionality to ACD/ADME Suite can now be found in ACD/Labs Percepta Predictors and ACD/Drug Profiler.

Existing software users, review our Release Version 2012 Information or contact ACD/Labs to discuss migration plans. This product was retired in June 2012; as per our End-of-Life Policy, technical support will be provided until June 2014.

ACD/ADME Suite is a collection of software modules that provide predictions relating to the pharmacokinetic profiling of compounds, specifically their Absorption, Distribution, Metabolism, and Excretion properties. Predict P-gp specificity, oral bioavailability, passive absorption, blood brain barrier permeation, distribution, P450 inhibitors, substrates and inhibitors, maximum recommended daily dose, Abraham-type (Absolv) solvation parameters, and more.

Predictions are based on a combination of expert knowledge, scientific intuition, and QSAR modeling. Click here for a full list of available modules.

Features

  • From simple structure input (name, 2D structure, or SMILES string), obtain predicted values with a reliability index
  • See a display of up to 5 similar compounds from within the training set with literature data and references
  • Perform calculations of large compound collections with batch modules
  • Access the related database in certain modules—fully searchable by a variety of parameters
  • Train select models with in-house data to better reflect proprietary chemical space, and improve prediction accuracy

Benefits

  • Reduce attrition rates with early in silico ADME profiling
  • Focus research efforts on molecules that meet property requirements
  • Investigate the influence of changing inter-related properties to gain a deeper understanding of your compounds
  • Reduce the need for expensive, labor-intensive assays

Metabolism Safety and DDIs

Modules: P450 Inhibitors, P450 Substrates, P-gp Specificity

Examine the scope of possibility for drug-drug interactions (DDIs) for your molecule based on the predicted likelihood of cytochrome P450 and P-gp activity. Gaining this knowledge early in the discovery process prevents costly attrition in later stages.

Metabolism Studies

Modules: P450 Regioselectivity

Simply screening molecules for P450 activity isn’t always enough. Further investigate the relationship between chemical structures and metabolism with prediction of the sites on your compound most likely to be susceptible to metabolism by human liver microsomes and the 5 major isoforms of CYP450. View proposed biotransformation reactions for a more complete understanding.

CNS Drug Development

Modules: BBB and P-gp Specificity

Screen compounds early to determine the probability that molecules will permeate the blood-brain-barrier and focus only on those compounds showing promise. Furthermore, predict whether P-gp activity as a substrate or inhibitor to isolate compounds with the right mix of properties.

Metabolism Safety and DDIs

Modules: Oral Bioavailability, Passive Absorption, Absolv, BBB, Distribution, PK Explorer

Screen or build libraries of compounds with particular ADME properties that fit within the Rule of 5 or other specifications. Get more than just a pass/fail result for each property, visualizing the structural fragments of the molecule that contribute to the predicted properties of the compound.

Additional resources

Learn more about individual ADME Suite module and their capabilities.