ADME Prediction by Advanced Chemistry Development, Inc., (ACD/Labs)

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.

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