Overview

A software package in isolation has limited power to improve your drug discovery throughput. However, when incorporated into a couple of key business process work flows, ChemTree cheminformatics software helps you get the most out of your high throughput screening data, generating higher quality leads with less time and fewer resources.

• Better QSAR Analysis ChemTree provides a number of unique and powerful methodologies for understanding quantitative structure activity relationships (QSARs):

Recursive partitioning analysis
Identify lead series
Highlight binding mechanism

• Lower lead attrition (multivariate)

Problem:

High throughput screening must deliver better quality leads and ultimately bring more products to market. Leads fail downstream due to poor specificity, and poor ADME and Toxicity properties.

Solution:

Use the ChemTree sequential screening process to find leads with multiple rounds of high throughput screening combined with intelligent in silico compound selection. This process works especially well in situations with low hit rates. Our high throughput screening software solution has been used to analyze tens to hundreds of thousands of compounds.

• Predictive sequential screening
• Resurrect failed screening attempts
  

Problem:

Though we screen hundreds of thousands of compounds, we may come up with no hits.

Solution:

If the assay is valid, and we have a distribution of activities among the inactives, then we can build a ChemTree predictive model to select a new round of compounds to screen with the high potency tails of the distribution greatly enhanced. These compounds can be selected from in house collections, third party vendors, or built through selective combinatorial synthesis.