The ACD/Percepta platfrom has a number of ADME 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.
• 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
• 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