Mol-Instincts is world's first fundamental chemical database based on quantum chemistry and QSPR (Quantitative Structure–Property Relationships), providing thermo-physico-chemical properties, drug-related properties, spectra data, and many other data and information of chemical compounds. All the data and information have been produced based on 41 patented technologies, which have proven to provide an extremely high level of accuracy. It is one of the largest and the most extensive chemical database containing millions of unique chemical compounds with more than 10 billion sets of data and information that have been unavailable in history of chemistry.
It is available to access Mol-Instincts as follows:
Web Search :
Web-based interface - No software installation required.
Chemical compounds can be searched by the following methods and the corresponding options:
Text Searches :
Formula | CAS | IUPAC Name | SMILES | InChI | InChIKey
Structure Searches :
Exact Structure Search | Substructure Search
The number of currently available chemical compounds is more than 4 million (constantly expanding). Compounds are categorized as follows:
Compounds in Mol-Instincts contain the following physical & chemical, thermodynamic, thermochemical, thermophysical, physicochemical, and drug-related properties data tables. Spectra data and other fundamental information are available as well:
IR (Infrared), NMR (Nuclear Magnetic Resonance), and VCD (Vibrational Circular Dichroism) spectrum peak
charts are available.
As of 2022, over 271 million chemical compounds have been registered in chemical abstracts service (CAS). Millions of unregistered hydrocarbon isomers exist in today’s chemical processes and fuels. There are tens of millions of compounds that are the candidates for the medical applications. Although the property data of those compounds are critical to almost all types of chemical and related industries, there have been less than 45,000 chemical compounds whose property data are partially available in history of chemistry. The “45,000” means lower than 0.02% of the CAS registered chemicals, i.e., no data is available at all for the rest 99.98 % of the compounds even if only CAS registered compounds are considered. This is because the property data have traditionally been determined by experimentation, which is time consuming, expensive, and frequently impossible to perform due to the impurity, toxicity, and instability of chemicals.
Due to the limitation of experiments, many estimation methods have been developed for decades, but those are mostly based on empirical correlations such as group-contribution methods, yielding too low level of prediction accuracy. Mol-Instincts technologies combines quantum chemistry, fundamental scientific approaches, statistical thermodynamics, QSPR (Quantitative Structure-Property Relationships), and modern mathematical modeling approaches such as SVRC (Scaled Variable Reduced Coordinates), and ANN (Artificial Neural Network) with a proprietary over-fitting prevention algorithm. Since Mol-Instincts approach is based on the fundamental understanding of chemical compounds through quantum chemistry, the prediction quality is incomparable to that of existing estimation methods.
Mol-Instincts is fundamentally different from the existing chemical compound databases. They are mostly based on the experimental data collected data from the literature, providing less than only 0.02% of the required data. Those products rely entirely on other’s publications and cannot produce the data themselves. Mol-Instincts is based on self-generating data, which is currently around 100 times larger than the existing databases. Most of the data are available nowhere else.
The property data produced by Mol-Instincts technologies have fully been verified with existing experimental data to date. To perform the verification, millions of experimental data were collected from every possible source, including journals, scientific books, and existing databases for more than 5 years.
Examples are available under the “Accuracy” menu of Mol-Instincts website. When experimental data are unavailable, the predicted data were analyzed and inspected systematically using chemical analysis methods, e.g., similarity analysis, to confirm the quality of the predicted data.
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