Journal of biomolecular structure & dynamics
Dec 21, 2023
1,3,4-Oxadiazole-based heterocyclic analogs (3a-3m) were synthesized cyclization of Schiff bases with substituted aldehydes in the presence of bromine and acetic acid. The structural clarification of synthesized molecules was carried out with variou...
Journal of biomolecular structure & dynamics
Dec 15, 2023
The enzyme dipeptidyl peptidase 4 (DPP4) is a potential therapeutic target for type 2 diabetes (T2DM). Many synthetic anti-DPP4 medications are available to treat T2DM. The need for secure and efficient medicines has been unmet due to the adverse sid...
Journal of chemical information and modeling
Nov 9, 2023
Potency predictions are popular in compound design and optimization but are complicated by intrinsic limitations. Moreover, even for nonlinear methods, activity cliffs (ACs, formed by structural analogues with large potency differences) represent cha...
Due to the close relationship of diabetes with hypertension reported in various research, a set of pyridine derivatives with US FDA-approved drug cores were designed and integrated by artificial intelligence. Novel pyridines were designed and synth...
FMS-like tyrosine kinase 3 (FLT3) is a type III receptor tyrosine kinase, which is an important target for anti-cancer therapy. In this work, we conducted a structure-activity relationship (SAR) study on 3867 FLT3 inhibitors we collected. MACCS finge...
Artificial intelligence (AI), or deep learning (DL), approaches have already found their way into our everyday lives. Furthermore, these methods are a central part of research in the life and natural sciences and have been applied in the form of mach...
Persistent contaminants from different industries have already caused significant risks to the environment and public health. In this study, a data set containing 1306 not readily biodegradable (NRB) and 622 readily biodegradable (RB) chemicals was c...
The global increase in antimicrobial drug resistance has dramatically reduced the effectiveness of traditional antibiotics. Structurally diverse antibiotics are urgently needed to combat multiple-resistant bacterial infections. As part of innate immu...
The privileged structure binds to multiple receptors with high affinity, which is helpful to the development of new bioactive compounds. Indole is classified as a privileged structure, which may be one of the most important structural categories in d...
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