![]() ![]() Small molecules have been an important source of lead compounds for drug discovery and medicinal applications as a result of their structural diversity and potent biological activities. ![]() Small molecules are generally defined as any organic compound with low molecular weight (≤ 900 Da). DeepSAT is expected to accelerate chemical and biomedical research by accelerating the identification of molecular structures. Using only the 1H- 13C HSQC spectrum, DeepSAT identifies related known compounds and thus efficiently assists in the identification of molecular structures. Here, we introduce DeepSAT, a neural network-based structure annotation and scaffold prediction system that directly extracts the chemical features associated with molecular structures from their NMR spectra. However, the number of reference NMR spectra available is limited and has mostly facilitated annotation of commercially available derivatives. To achieve this process efficiently, several spectral databases have been established to retrieve reference NMR spectra. Nevertheless, the structure elucidation of small molecules by Nuclear Magnetic Resonance (NMR) experiments is often a long and non-trivial process that relies on years of training. The identification of molecular structure is essential for understanding chemical diversity and for developing drug leads from small molecules. ![]()
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