Bio-Rad Releases Thirteen New ADME | Tox Databases
Bio-Rad Releases Thirteen New ADME | Tox Databases
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Bio-Rad Laboratories, Inc. announced the release of thirteen databases that contain measured ADME/Tox properties for a broad range of chemical compounds and cover seven endpoints, including Blood Brain Barrier, Human Intestinal Absorption, log D, log P, Mutagenicity, Plasma-Protein Binding, and Water Solubility. These databases are the result of internal literature research and external collaboration with various scientific groups.
Michelle D’Souza, Ph.D., Medicinal Chemistry Software Product Manager, remarked, “These new ADME/Tox data collections are a valuable addition to our in silico ADME/Tox portfolio. Scientists, particularly those involved in drug discovery, can benchmark the results of their own experiments against this data, validate the accuracy of predictive ADME/Tox models, or build new models by using this experimental data as a training set for their model.”
Below is a description of each database:
| Database Name | Structures | Description | |
| Blood-Brain Barrier Permeability Database |
74 |
This database includes experimental blood-brain barrier permeability values, which measure the partitioning of a compound across the blood-brain barrier and are used to assess whether or not a compound is likely to permeate this barrier. In addition to these values, each database entry contains: name, structure, formula, and weight. | |
| Human Intestinal Absorption Database | 195 |
This database includes experimental human intestinal absorption values, which measure the percent dose of orally administered drugs that reach the hepatic portal vein and are used to assess whether or not a compound is likely or not to permeate this barrier. In addition to these values, each database entry contains: name, structure, formula, and weight. |
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| Human Intestinal Absorption/Polar Surface Area Database | 101 |
This database includes human intestinal absorption and Polar Surface Area (PSA) values calculated using Peter Ertl?s algorithm. In addition to these values, each database entry contains: name, structure, formula, and weight |
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| Mutagenicity Database | 1,651 |
This database includes experimental measurements for mutagenicity, an effect that occurs when cellular DNA is altered as a result of its interaction with a chemical entity. In addition to these values, each database entry contains: name, structure, formula, and weight. |
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| Plasma Protein Binding Database | 45 |
This database features plasma protein binding values (% fraction bound), which are expressed as the percentage of the total plasma concentration of a drug that is bound to all plasma proteins. These measurements can help scientists to determine whether or not a particular compound will have a low, medium, or high binding affinity to plasma proteins and hence the effectiveness of the drug. In addition to these values, each database entry contains: name, structure, formula, and weight. |
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| log D log P Database | 220 |
This database records the experimental log P and log D for a selected group of compounds. Log P measures the octanol/water coefficient for the neutral form of a molecule, whereas log D measures the octanol/water distribution coefficient, over a wide range of user-selected pH values to assess behavior in differing pH environments, such as the stomach, intestine, or blood. In addition to these values, each database entry contains: name, structure, formula, weight, and literature references. |
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| log P Database-Dearden | 138 | This database was built by incorporating structures and logP values obtained from Dr. Lai, Luhai of Beijing University and Dr. John C. Dearden of University of Liverpool. It contains 138 diverse organic compounds. In addition to these values, each database entry contains: name, structure, formula, weight, and literature references. | |
| log P Database-Lai | 1,851 | This database was built by incorporating structures and logP values obtained from Dr. Lai, Luhai of Beijing University. It contains 1851 diverse organic compounds. In addition to these values, each database entry contains: name, structure, formula, and weight. | |
| log P Database-ChemSilico | 2,020 | This database includes Log P (octanol/water distribution coefficient) values. In addition to these values, each database entry contains: name, structure, formula, and weight. | |
| PhysProp Database | 25,721 | This database from Syracuse Research Corporation offers a comprehensive physical property reference for over 25,000 compounds representing a wide range of chemical classes. Properties include, melting point, boiling point, freezing point, dissociation constant, Henry?s law constant, log P, OH constant, vapor pressure, water solubility (intrinsic log (M) and intrinsic mg/ml). In addition to these values, each database entry contains: name, structure, formula, weight, CAS registry number, and literature references. | |
| PhysProp log P Database |
13,474 |
This subset of the PhysProp database includes measured log P (octanol/water distribution coefficient) measurements over a wide range of compounds. In addition to these values, each database entry contains: name, structure, formula, weight, CAS registry number, melting point, and literature references. | |
| PhysProp Water Solubility Database |
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This subset of the PhysProp database contains measured intrinsic water solubility (WSo) experimental values for a wide range of compounds. Water solubility is an important measurement in the absorption profile of potential drug compounds. The intrinsic water solubility values are in log (M) and intrinsic mg/ml units. In addition to these values, each database entry contains: name, structure, formula, weight, CAS registry number, melting point, and literature references. | |
| Water Solubility Database | 2,849 | This database contains intrinsic water solubility (WSo) experimental values for a wide range of compounds. Water solubility is an important measurement in the absorption profile of potential drug compounds. The intrinsic water solubility values are in log (M) and intrinsic mg/ml units. In addition to these values, each database entry contains: name, structure, formula, and weight. |
About In Silico ADME/Tox
Within drug discovery, most failed compounds have problems associated with their Absorption, Distribution, Metabolism, Excretion, or Toxicity (ADME/Tox) profile. Virtual, or in silico ADME/Tox prediction is used to evaluate the ADME/Tox profile of a compound, even before it is synthesized, in order to eliminate poor drug candidates early on in the drug discovery cycle.
About Bio-Rad
Bio-Rad’s Informatics Division (www.informatics.bio-rad.com ) specializes in state-of-the-art software and database solutions for the pharmaceutical, biotech and chemical industries. Bio-Rad is the leading publisher of fully verified spectral databases, cheminformatics, spectroscopy software and decision support systems for drug discovery. The company’s award-winning KnowItAll Informatics System offers a fully integrated environment with flexible, expandable software and database solutions for spectroscopy (MS, NMR, IR, Raman, spectral data management), cheminformatics, and ADME/Tox prediction.
Bio-Rad Laboratories, Inc. (www.bio-rad.com ) is a multinational manufacturer and distributor of life science research, clinical diagnostics and informatics products. It is based in Hercules, California, and serves more than 70,000 research and industry customers worldwide through a network of more than 30 wholly owned subsidiary offices.
Various statements made within this press release may constitute “forward-looking statements” for purposes of the Securities and Exchange Commission’s “safe harbor” provisions under the Private Securities Litigation Reform Act of 1995 and Rule 3b-6 under the Securities Exchange Act of 1934. The forward-looking statements contained herein involve risks and uncertainties that could cause results to differ materially from the Company’s expectations.
