DA-20001018

The NCGC requires a new license for SARvision software. The medicinal chemistry optimization of high-throughput screening hits into probes for studying biology is critical for NCATS to meet its scientific objectives. SARvision is a tool used by medicinal chemists to better understand the structure-activity relationships and design new molecules. SARvision is widely used in industry because it uniquely provides a mechanism to automatically identify chemotypes in a chemical library and organize them into a tree structure as well as its module for Substitutent Analysis of Bioisosteric Replacements and Enumeration (ChemSABRE).
NCATS is a translational science center that prides itself on its tremendously productive pipeline and is innovative in a number of ways. First, our quantitative high throughput screening (qHTS) paradigm, which tests all compounds at multiple concentrations in the primary screen, is unique. However, more and more academic and pharmaceutical groups are now adopting it in their own operations due to the enhanced data generation that enable compound bioactivity assessment and probe production efficiency. This efficiency derives not only from savings in post-screen cherry-picking, reconfirmation, dose-response testing, and initial SAR assessment, but also from the ability to perform reliable “virtual counter screens,” thus allowing us to make more informed decisions on which scaffolds to pursue for probe development. Second, the NCATS is distinctive in its focus on collaboration with outside investigators to produce high-quality chemical probes to define new biology. This focus is reflected in our unprecedented Outreach program, which reaches hundreds of potential new investigators every year, and accounts for much of the new science being done at the NCATS. Third, the NCATS is uniquely focused on new technologies and paradigms to improve the process of probe development, typified by qHTS, our informatics platform, our utilization of structural biology to accelerate probe development, development of new synthetic and analytical chemistry paradigms.
SARvision is a comprehensive suite that can accelerate both lead discovery and lead optimization. It includes a comprehensive set of life sciences related modules that includes chemistry optimization. As it is proprietary software to Altoris, no other vendor can supply this particular software license.