Mol-Instincts l How Mol-Instincts developed?

MOLINSTINCTS Product Summary

Mol-Instincts is…

A database providing thermo-physico-chemical & transport properties and fundamental molecular information of pure compounds.

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Compounds Available:

More than 2.5 million compounds including:

Hydrocarbons, hetero-compounds (including atoms other than C and H), free radicals, and drug-like compounds
Compounds included in fuels such as gasoline, jet-fuel, diesel, and biodiesel
Compounds included in chemical processes such as thermal cracking, catalytic cracking, hydrocracking, desulfurization, isomerization,
catalytic reforming, combustion, gas-to-liquid (GTL), coal-to-liquid (CTL), and methanol-to-olefin/gasoline (MTO/MTG)

Limitation: The maximum number of carbon atoms currently up to 57 (mostly to 25). Pure compounds with C, H, N, O, and S atoms only.

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Property Data & Molecular Information Available:

More than 10 billion sets of data and information including:

Compound Identification information, e.g., 2D structure, formula, IUPAC name, and InChI
Thermo-physico-chemical and transport properties: 35 constant properties and 11 temperature dependent properties
20 sets of quantum information, more than 2,000 molecular descriptors, and 16 drug-related properties
Analytical data & information, e.g., optimized 3D structure, IR/VCD/NMR spectra (based on quantum calculations), vibrational frequencies, molecular orbitals.

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How Mol-Instincts Developed?

All the data and information were determined by…

The most advanced technology based on quantum chemistry, QSPR (Quantitative Structure–Property Relationships), and/or ANN (Artificial Neural Network) followed by 5+ years of professional verification with the corresponding experimental data available to date.

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How to access Mol-Instincts database…

Download and install Mol-Instincts Navigator software, which connects you to the Mol-Instincts database server online worldwide. Search all the compound list . Play with the 20 pre-determined demo compounds plus 10 compounds at your own choice (free). Then, choose a subscription plan fits for your purpose.

HOME > MOL-Instincts STORY > How MOL-Instincts Developed?

First, we investigated the fundamentals of pure compounds by carrying out quantum chemical calculations.
- Performing correct quantum calculation required the correct input structure of the molecule, so we developed a conformer analysis process to generate a suitable input structure.
- When enantiomers exist, they have the identical property values, so a process was developed to filter them out.
- There exist over 1,000 different combinations of the accuracy levels
  and the basis sets in the quantum chemical approaches. We investigated and tested a large number of combinations to finally determine a process that generated results good enough to meet our standards.
Quantum chemical calculations did not directly generate the thermo-physico-chemical properties. We combined the derived quantum chemical information with many of the traditional fundamental theories in thermodynamics and quantum chemistry, e.g., statistical thermodynamics.
Combining quantum chemical information with the traditional theories still did not provide results satisfactory to our standards. We decided to take the next step toward improvement by using the concept of the modern modeling approach, recently published in the scientific journals, e.g., SVRC (Scaled Variable Reduced Coordinates).
Still partially unsatisfactory, we added the QSPR (Quantitative Structure-Property Relationship) and the ANN (Artificial Neural Network) to our model, with great attention on the over fitting possibilities. Later, we developed and added an over fitting prevention algorithm.
5+ years of accuracy verification using millions of experimental data points with 30+ scientific staff assisting this work:
- We collected experimental data from every possible source, including technical journals, scientific books, the Internet, and commercial databases.
- The collected experimental data were inspected and refined to remove the noise and unacceptable errors.
- Refined experimental data were used to verify the accuracy of the estimated values. Thousands of charts were generated and inspected manually on a daily basis.
- A systematic process has now been developed based on chemical analysis theories, e.g., similarity analysis, and was then applied for the accuracy verification.