Traditional Chinese herbal medicine (TCHM) plays an essential role in the international pharmaceutical industry due to its rich resources and unique curative properties. The flowers, stems, and leaves of Fritillaria contain a wide range of phytochemi...
Predicting products of organic chemical reactions is useful in chemical sciences, especially when one or more reactants are new organics. However, the performance of traditional learning models heavily relies on high-quality labeled data. In this wor...
Organic solar cells are famous for their cheap solution processing. Their industrialization needs fast designing of efficient materials. For this purpose, testing of large number of materials is necessary. Machine learning is a better option due to c...
Mass spectrometry (MS) is widely used for the identification of chemical compounds by matching the experimentally acquired mass spectrum against a database of reference spectra. However, this approach suffers from a limited coverage of the existing d...
Over the last years, extensive motivation has emerged towards the application of supercritical carbon dioxide (SCCO) for particle engineering. SCCO has great potential for application as a green and eco-friendly technique to reach small crystalline p...
The efficient production of solid-dosage oral formulations using eco-friendly supercritical solvents is known as a breakthrough technology towards developing cost-effective therapeutic drugs. Drug solubility is a significant parameter which must be m...
In this article, the upgrading process of the structure-based virtual screening (SBVS) protocol targeting acetylcholinesterase (AChE) previously published in 2017 is presented. The upgraded version of PyPLIF called PyPLIF HIPPOS and the receptor ense...
Nowadays, supercritical CO(SC-CO) is known as a promising alternative for challengeable organic solvents in the pharmaceutical industry. The mathematical prediction and validation of drug solubility through SC-CO system using novel artificial intelli...
Traditional grain size determination in materials characterization involves microscopy images and a laborious process requiring significant manual input and human expertise. In recent years, the development of computer vision (CV) has provided an alt...
Molecular docking plays a significant role in early-stage drug discovery, from structure-based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive power is critically dependent on the protein-ligand scoring function....