Volsurf+

Calculate ADME Properties and Create Predictive ADME Models

Overview

The significant failure rate of drug candidates in late stage development is driving the need for predictive tools that can eliminate inappropriate compounds before substantial time and money are invested in testing. VolSurf+™ predicts a variety of absorption, distribution, metabolism, and excretion (ADME) properties using pre-calculated models, computes unique ADME-relevant descriptors, and performs statistical analyses to generate predictive models of bioactivity or property.

VolSurf+ reads or computes 3D molecular interaction fields and uses image processing methods to convert these fields into simple molecular descriptors that are easy to understand and interpret. These descriptors quantitatively characterize size, shape, polarity, and hydrophobicity of molecules, and the balance between them. Multivariate statistical methods within VolSurf+ enable the creation of models that relate these descriptors to biological properties. The ADME models included in VolSurf predict drug solubility, Caco-2 cell absorption, blood-brain barrier permeation, and drug distribution.These models have been developed from published experimental data collected from in vitro assays that emulate in vivo behavior of drugs.

VolSurf Scientific References (90k)

The predicted versus actual percent Human Intestinal Absorption (%HIA) for a set of passively absorbed compounds determined by VolSurf+. The r2 and q2 values for this model are 0.82 and 0.73, respectively. VolSurf's chemically intuitive descriptors are based on 3D molecular fields. Examples include the hydrophobic (bottom right, in blue) and hydrophilic surface area of diazepam (upper left, in red). In the latter, the solvent accessible surface is shown as a transparent yellow surface.

Key Benefits

• Rapid predictions for use with virtual screening tools
• Models using Volsurf descriptors are significantly more predictive than those generated from other descriptors
• Supplement QSAR with CoMFA®'s built-in 2D and 3D descriptors
• Models do not require molecular alignment
• Translation of GRID™ or CoMFA fields into chemically intuitive descriptors
• Models are insensitive to conformational sampling