Press Release Summary: New approach to computational toxicity and side effects prediction is recently reported.
Press Release Body: The inability to predict toxicity accurately and early in drug development resulted in $8 billion losses in the pharmaceutical industry in 2003, approximately one-third of the all drug failures costs in one year. Even if a drug successfully obtains FDA approval and reaches the market, it remains vulnerable to costly safety issues. That is why computer aided toxicology prediction is of growing interest both to the industry and for government regulators.
Quantum Pharmaceuticals has recently reported a new approach to computational toxicity and side effects prediction at 4th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2007).
The current computer-aided prediction of toxicity is based on either knowledge-based or QSAR-based programs. It means that reliable predictions cannot be made for molecules of novel chemical classes, that a structurally distinct from the molecules known to the developers of current prediction technologies.
The new technology is developed on an entirely different paradigm: Quantum Pharmaceuticals' researchers established a relation between toxicological properties of any molecule and its activity against selected classes of human proteins, rather than structural descriptors, thus avoiding difficulties of common approaches.
The approach is used in Quantum Pharmaceuticals' q-Tox proprietary drug discovery technology platform and being applied for research collaborations and contract services.
Selected parameters and endpoints predicted by q-Tox are: human Maximum Recommended Daily Dose (MRDD), human Maximum Recommended Therapeutic Dose (MRTD), TD50 (human tumorigenic dose rate 50), various side effects (e.g. Behavioral (hallucinations, distorted perceptions, etc), Cardiac (pulse rate, etc.) and many others); mouse, rat, dog, and rabbit median lethal dose (LD50), etc.
For scientific publication "Biological Spectra Analysis: Linking Biological Activity Profiles to Molecular Toxicity\" ) and more other details please go to toxicity prediction page
About Quantum Pharmaceuticals
Quantum Pharmaceuticals develops and markets an original computational drug discovery platform. The core of the computer aided drug design technology is a reliable method to calculate protein-ligand binding affinity. Hit identification module of Quantum molecular modeling technology provides very high hit rate - from 10% to 50% depending on the complexity of the protein target. Quantum technology platform allows also to make reliable Pharmacokinetic and Toxicology predictions at the very early stage based on the molecular structure of compound only. Quantum Pharmaceuticals has partnerships with leading chemical providers, which enable o work with libraries of several millions of deliverable or synthesizable compounds. Quantum Pharmaceuticals currently have projects in hit/lead identification and optimization with companies and organization around the world, including Top Pharma and Academia. Quantum Pharmaceuticals is offering drug discovery collaborations on the basis of Quantum Pharmaceuticals' inhibitors with predicted activity for the variety of therapeutic targets and proper predicted ADMET profile. The contract research services are also available. The technology platform is applicable virtually in any therapeutic area. It had been already successfully implemented in antibacterial research (FtsZ target), antiviral (HIV-1 integrase), COPD (Human Neutrophil Elastase), oncology (IGFR and other kinases) and many others. The technology is also applicable in discovery of novel bioactive chemical entities and toxicity research in many others areas, such as crop protection, environmental risk assessment, food supplements, cosmetics etc.
2025
