ACD/ADME Suite
 Quickly and accurately predict the important ADME properties of your compounds.
The ADME Suite of predictors provides essential desktop software modules for calculation of properties relating to Absorption, Distribution, Metabolism, and Excretion. The various models are built using a combination of statistics, expert knowledge, and scientific intuition. These tools provide vital information that allows scientists to better understand the molecular structures they work with, and guide on-going research.
Prediction modules available in ACD/ADME Suite:
P-gp Specificity
Trainable! |
Identify both substrates and inhibitors of P-glycoprotein. |
| Oral Bioavailability |
Obtain a quick report of a series of properties and factors that preclude high oral availability. |
| Absolv |
Solvation can be a limiting factor in the discovery of novel compounds in many areas of research including agrochemicals and pharmaceuticals. Use this module to calculate solvation-associated properties from Abraham type equations. |
| Passive Absorption |
The movement of a drug into the bloodstream is necessary for medicinal effects to occur. Absorption is, therefore, a primary focus in drug discovery and development. Apply these mechanistic models of human intestinal permeability, Caco-2 permeability, and the extent of oral absorption to predict the likelihood of passive absorption for your compounds. |
| Blood Brain Barrier Penetration |
Limit the use of expensive in vitro tests in initial screening, predict passive blood brain barrier (BBB) penetration (expressed as LogPS constants) in silico, and gain insights into the probable CNS activity of your compounds. |
Distribution
Trainable! |
Many factors are involved in drug distribution once it has entered systemic circulation. This module estimates the strength of drug binding to human plasma proteins—a key determinant of drug distribution in the body, as well as their apparent volume of distribution (Vd). |
NEW!
P450 Inhibitors
P450 Substrates
Trainable! |
Understand the potential metabolic liabilities of your compound. These two modules calculate the probability of a compound being a substrate or inhibitor of the five major drug metabolizing enzymes—CYP3A4, CYP2D6, CYP2C9, CYP2C19, and CYP1A2. |
NEW!
Regioselectivity |
This module predicts the sites on a compound most likely to be susceptible to metabolism in human liver microsomes and the 5 major isoforms of CYP450. The possible biotransformation reactions are also proposed. |
| Maximum Recommended Daily Dose |
Based on work by the FDA scientist J. F. Contrera, MRDD provides approximate estimation of the maximum oral dose of drug that can be used in the clinic. |
| PK Explorer |
PK Explorer offers an overview interface to effectively consider the effect on the ADME profile of changing multiple compound properties simultaneously. |
| Additional Available Properties |
Prediction of the fundamental physicochemical properties (solubility, ionization, lipophilicity) can help to explain and predict pharmacokinetic behavior. Access a variety of fast and reliable predictors. Learn more... |
Extend prediction accuracy in selected modules by applying in-house experimental data to the model. Training increases the ability of the model to accurately predict properties of compounds within proprietary chemical space.
Learn more about the key capabilities of these modules, or contact your local account manager/distributor to discuss how our software tools can aid your research.
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ADMET 
