Huangqi Guizhi Wuwu decoction (HQGZWWD) has been used to treat and prevent deep vein thrombosis (DVT) in China. However, its potential mechanisms of action remain unclear. This study aimed to utilize network pharmacology and molecular docking technology
This method takes the result of molecular docking as the input of DCNN, and can automatically learn and extract relevant features such as compound atom type, atomic partial charge and atomic distance, etc., from the basic data. DeepVS was evaluated in the Directory of Useful Decoys (DUD) ...
According to the docking analysis results, pyridoxal was found to be active against all the applied SARS-CoV-2 proteins with the best binding affinity with nonstructural protein 15 (endoribonuclease) (Fig. 10, Table 8). Complex of pyridoxal with this protein is defined by four conventional hydrog...
In such instances, it becomes imperative to introduce corrections to ensure a meaningful interpretation of the observed transitions. Non-Condon effects in molecular spectroscopy The Condon approximation, which assumes a constant transition dipole moment, may no longer suffice in simulating some molecules45...
Other studies on polymer dynamics have reported the importance of kinetic energy for the interpretation of molecular movement and, in this way, material flexibility47,48. With this information, it is possible to obtain a better sense of the mobility and vibrational performance of the PMMA chain ...
poses a serious threat to human life and health. -(-)Guaiol, an effective ingredient of many medicinal herbs, has been shown to have a high potential for tumor interference and suppression. However, knowledge of pharmacological mechanisms is still lacking adequate identification or interpretation. ...
[129]. However, the interpretation of these data is limited based on nonrandom treatment assignment, with patients having higher risk disease being more likely to receive radiation therapy. It was recently been suggested that postoperative adjuvant radiotherapy is an important means of increasing local...
Non-coding RNAs (ncRNAs) are not just “transcriptional noise,” as previously thought, which fundamentally changes our interpretation of the genome and transcriptome [9, 10]. The development of high-throughput sequencing technology, such as next generation sequencing, has led to the discovery of ...
2.6. Component-target molecular docking The ZINC Is Not Commercial (ZINC) database was used to collect the “.mol2” format of the structures of the first seven core compounds obtained from the analysis, and then the Protein Data Bank (PDB) database was used to download the “.pdb” form...
Accurate molecular representation of compounds is a fundamental challenge for prediction of drug targets and molecular properties. In this study, we present a molecular video-based foundation model, named VideoMol, pretrained on 120 million frames of 2 m