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Quantum Descriptors For QSAR · QSPR Modeling

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Delivering 2,100+ Information Sets per Compound.

Quantum descriptors on this page is sourced from CC-DPS (Chemical Compounds Deep Profiling Services), which provides more than 2,100 essential information sets for each chemical compound. Explore with CC-DPS

Upgrade Your QSAR·QSPR Model with Our Quantum Descriptors.

Quantum chemical descriptors can lead to profound advancements in QSAR·QSPR modeling compared to conventional molecular descriptors, a realization we have experienced throughout the development of our Deep Data platform. However, extracting these descriptors from quantum chemical calculations can be exceedingly time-consuming and resource-intensive, with numerous challenges in optimizing computational cost, accuracy, and methodological factors.

Overcome these obstacles with immediate access to our quantum descriptors. We provide high-quality quantum chemical descriptors for more than 5 million chemical compounds available through our CC-DPS.

Quantum Descriptors Available for Each Chemical Compound.

Our extensive collection offers over 280 quantum chemical descriptors for each individual chemical compound, including molecular orbital related energies, atomic charges, electrostatic potentials, and much more for 5 million chemical compounds. To view the full list of quantum chemical descriptors available for each compound, please visit the link below:

Explore Our Sample Data.

Take a closer look at our quantum chemical computation data, quantum chemical descriptors, and electrostatic descriptors for 20 complimentary sample compounds. To examine our samples, simply follow these steps (View Video Guide):

  1. 1.

    Go to our sample compounds page .

  2. 2.

    Click one of the compound images (or click the “View our data” button).

  3. 3.

    To view quantum chemical computation data, click the “Quantum Chemical Computation” tab.

  4. 4.

    To view the quantum chemical descriptors, click the “Molecular Descriptor” tab and click the “23. Quantum Chemical” section.

  5. 5.

    To view the electrostatic descriptors, click the “24. Electrostatic” section under the “Molecular Descriptor” tab.