Optibrium, a leading developer of software and artificial intelligence solutions for drug discovery, today announced the release of Semeta™, a metabolism prediction platform tailored for drug metabolism and pharmacokinetic (DMPK) scientists.
Fundamental to improving a drug’s likelihood of clinical success, Semeta enables accurate prediction of Phase I and II metabolic pathways, sites, products and liabilities in early drug discovery, with superior accuracy compared to comparable software.
DMPK scientists are responsible for interpreting metabolite identification experiments, a task that can be made easier with sensitive and accurate in silico metabolite prediction.
However, many of the currently available tools suffer from significant over-prediction of metabolites, resulting in wasted time, effort and resources as researchers must filter out predicted metabolites that are then not reported experimentally. Addressing this key challenge, Optibrium’s Semeta offers high sensitivity and superior accuracy to improve workflow efficiency.
Semeta enables more accurate prediction of metabolites in the key enzymes involved in human Phase I and II metabolism. It also includes models for rat, mouse and dog cytochrome P450 (CYP), the most important family of enzymes involved in drug metabolism.
This allows comparison between human, rat, mouse and dog predictions, supporting the selection of the most appropriate preclinical species for in vivo efficacy, PK and toxicology studies.
Semeta uses models based on a fundamental understanding of the reaction mechanisms leading to drug metabolism, using quantum mechanics and machine learning to indicate potential metabolic sites for each compound by each enzyme. Additionally, classification models give a quick indication of which enzymes or isoforms are most likely to metabolize a compound.
At Semeta, these models are integrated into a user-friendly, intuitive cloud-based environment with various tools to support data management and sharing. The software allows users to display robust metabolism data to improve the likelihood of compound success.
“Semeta is the culmination of many years of extensive metabolomics research, and we are pleased to offer this accurate and powerful new software to the DMPK community. We believe Semeta is uniquely positioned to address the many challenges of drug metabolism and provide an accurate picture of Phase I and II metabolism.”
Dr Peter Hunt, Director of Computational Chemistry at Optibrium
For more information about Optibrium or Semeta, visit https://optibrium.com/semetaContact [email protected] or call +44 1223 815900.
