ACD/Labs Software Helps Achaogen to Improve Lead Optimization Efforts

Developer of novel antibacterial compounds purchases Advanced Chemistry Development, Inc.’s (ACD/Labs’) ACD/Structure Design Suite and ACD/Structure Designer, for evaluating and optimizing physicochemical properties of lead compounds.

Following a recent software purchase, developer of novel antibacterial compounds, Achaogen, Inc., now uses ACD/Labs' structure design software to aid the development and optimization of new products for combating drug-resistant pathogens.

ACD/Structure Designer provides chemists with an interface to help identify substituents that can favorably shift the physical properties of their lead compounds. By evaluating the important physicochemical and molecular properties (including logD, logP, pKa, and aqueous solubility) of their proprietary compounds, they are able to quickly develop working hypotheses towards chemically-relevant structural modifications.

ACD/Structure Design Suite gives the Achaogen team the same capabilities as Structure Designer with the added benefit of access to ACD/Labs expert prediction algorithms that are trainable with in-house experimental knowledge, putting past experiments to work for the benefit of future endeavors. By deploying a license of Structure Design Suite for their computational expert in tandem with licenses of Structure Designer for their team of medicinal chemists, Achaogen maximizes their scientist’s ability to consider the most suitable candidates for optimization with a solution that suits the financial constraints of a growing company.

“Structure Designer allows us to both accurately and rapidly predict physiochemical properties for our compounds, and correlate this information with biological activity, a process that would take months to complete if performed experimentally. In this way, we are able to make rational, informed decisions about the type of compounds we need to design and synthesize,” said J. Kevin Judice, Achaogen’s Chief Scientific Officer. “This is invaluable to a small, growing company like Achaogen, where the resources sometimes fall behind the rapid pace of drug discovery.”

”Achaogen scientists will benefit from tens of man years of algorithmic development and innovation and will equip their scientists with those necessary software tools to facilitate decision-making when designing and optimizing their novel compounds,” said Antony Williams, VP and Chief Science Officer, ACD/Labs. “We look forward to supporting their efforts to enable the introduction of new antibacterials to the market.”

Further information about ACD/Structure Design Suite and ACD/Structure Designer can be found on the article webpage.