Quantum Descriptors For QSAR · QSPR Modeling

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 4 million chemical compounds, all conveniently available through our user-friendly online platform. Save time, resources, and effort while enhancing the precision and reliability of your research across diverse industries and disciplines.

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 4.1+ million chemical compounds. We refer to this wealth of information as "Deep Data" – big data characterized by quality and integrity. To view the full list of quantum chemical descriptors available for each compound, please visit the link below:

If you are unsure whether the data you require is available, simply reach out to us with your questions at DeepData@mol-in.com . Our team of experts is here to assist you in finding the ideal datasets for your chemical AI development needs.

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):

Do not spend time compiling and formatting data for a large number of chemical compounds. Save time and resources entrusting us with the task of gathering and formatting of data tailored to your QSAR·QSPR projects. We ensure the data is prepared according to your specific requirements through our Delivery Plan. Just let us know which datasets and chemical compounds you require, and we'll handle the rest.

Explore our sample customized datafile below:

A detailed guide on how to leverage our Delivery Plan can be found at the following link:

Our quantum chemical descriptors are derived from our CCDDS (Chemical Compounds Deep Data Source), an advanced framework underpinned by our patented 41 QSQN technology, which fuses Quantum Chemistry, Statistical Thermodynamics, QSPR (Quantitative Structure-Property Relationships), and Neural Networks.

Our quantum chemical descriptors are produced through high-quality quantum chemical calculations, employing an optimal starting geometry derived from conformer analysis, DFT-B3LYP functional with a 6-31G* basis set, and RI-MP2 energy correction with a cc-pVDZ basis set for compounds containing C, H, N, O, and S atoms. For compounds with elements other than C, H, N, O, and S atoms, we utilize the B3LYP method with a 3-21G* basis set without energy correction. Additionally, we apply vibrational frequency scaling factors, determined by comparing over 2,500 experimental frequencies. For an in-depth explanation, please visit our technology webpage below:

A multitude of researchers across the globe have utilized our Deep Data of chemical compounds in their work. Our contributions have been recognized in a broad range of high-impact scientific publications, including NATURE, ELSEVIER, Springer, American Chemical Society, Royal Society of Chemistry, and Wiley.