Mol-Instincts
ChemEssen has developed Mol-Instincts, the first chemical database with more than 2.8 million chemical compounds, and a high level of accuracy.
Mol-Instincts combines quantum mechanics, statistical thermodynamics, QSPR, SVRC, ANN methods, and uses a proprietary over-fitting prevention algorithm.
It includes a wide range of data that covers many categories:
- Drug Related Properties: new drug discovery, drug possibility provision
- Molecular Descriptors: QSPR, QSAR modelling
- Thermo-PhysicoChemical Properties: reaction engineering, chemical process design, simulation, optimization, energy efficiency improvement for combustion processes, chemical safety and regulation
- Spectra Data: application study with IR, NMR, VCD
- Quantum Data: optimized 3D molecular structure, energy level comparison among other molecules, speed up molecular optimization by starting from the Mol-Instincts 3D structure
- Analysis Data: obtaining optimized molecular structure, vibrational frequency analysis & animation, molecular orbitals.
You can find more features at https://search.molinstincts.com/search/searchTextForm.ce
