Optibrium, a leading developer of software and AI solutions for drug discovery, today announced the launch of Semeta™, a metabolism prediction platform tailored specifically for drug metabolism and pharmacokinetics (DMPK) scientists.
Fundamental to improving a drug’s chance of clinical success, Semeta allows the accurate prediction of Phase I and II metabolic routes, sites, products, and liabilities in early drug discovery, with superior precision to comparable software.
DMPK scientists are responsible for interpreting metabolite-ID experiments, a task that can be made easier with sensitive and precise in silico metabolite prediction.
However, many of the currently available tools suffer from significant metabolite overprediction, resulting in wasted time, effort and resources as researchers have to filter through predicted metabolites that are then not reported experimentally. Tackling this key challenge, Optibrium’s Semeta offers high sensitivity and superior precision to improve workflow efficiency.
Semeta enables more precise metabolite prediction across 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 enzyme family involved in drug metabolism.
This enables 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 employs models that are based on a fundamental understanding of the reaction mechanisms leading to drug metabolism, using quantum mechanics and machine learning to indicate potential sites of metabolism for each compound by each enzyme. In addition, classification models give a fast indication of which enzymes or isoforms are most likely to metabolize a compound.
In 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 surface powerful metabolism data to improve their likelihood of compound success.
“Semeta is the culmination of years of extensive peer-reviewed metabolism research, and we are delighted to offer this accurate and robust new software to the DMPK community. We believe Semeta is excellently placed to tackle 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 further information on Optibrium or Semeta, please visit https://optibrium.com/semeta, contact [email protected] or call +44 1223 815900.
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