Overview

ChemTree helps assay developers who perform low throughput screening to enhance their drug discovery throughput, 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

Find Hits Without High-Throughput Screening (HTS)

Problems with HTS:

• For many organizations, high throughput screening (HTS) is not an option.
• It can cost ~$100K to set up a low throughput screen and upwards of ~$300K to set up a high throughput screen.
• It can take weeks or months to scale a low throughput screen up to high throughput capacity.
• Many screens are not yet possible with high throughput techniques.
• Data quality of high throughput screens is often problematic.

Solution: Use the ChemTree sequential screening process to find leads with multiple rounds of high quality low throughput screening combined with intelligent compound selection. It works even with low hit rates. Our low throughput screening software solution delivers results with fewer than a thousand compounds.

Lower Lead Attrition

Problems:

• Compounds face high attrition rates downstream in the pipeline
• Poor ADME & Toxicity properties are the norm

Solution:

• Use the ChemTree multivariate sequential screening process to find leads that not only bind to the target, but have positive drug-like properties.
• Filter out compounds with unsuitable properties before screening them.

Enhance Target Selectivity

Problem: Many compounds are poor candidates due to non-specific binding.

Solution: Use the same initial random screening set for each new screening program, and use the ChemTree multivariate recursive partitioning to drive selection of compounds that bind specifically to the target of interest and not to other targets. An IP asset is built up over time allowing better and better predictions of target selectivity.

Resurrect Failed Screens

Problem: Many screens get few or no hits, and it is hard to justify screening many more compounds.

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.