Methods in molecular biology (Clifton, N.J.)
25502380
This chapter focuses on the fingerprint-based artificial neural networks QSAR (FANN-QSAR) approach to predict biological activities of structurally diverse compounds. Three types of fingerprints, namely ECFP6, FP2, and MACCS, were used as inputs to t...
Chemical communications (Cambridge, England)
31089616
By coalescing bespoke machine learning and bioinformatics analyses with cell-based assays, we unveil the pharmacology of celastrol. Celastrol is a direct modulator of the progesterone and cannabinoid receptors, and its effects correlate with the anti...
Designing highly selective compounds to protein subtypes and developing allosteric modulators targeting them are critical considerations to both drug discovery and mechanism studies for cannabinoid receptors. It is challenging but in demand to have c...
The discovery of macromolecular targets for bioactive agents is currently a bottleneck for the informed design of chemical probes and drug leads. Typically, activity profiling against genetically manipulated cell lines or chemical proteomics is pursu...
Cannabinoid receptors, as part of the family of the G protein-coupled receptors (GPCRs), are involved in various physiological functions. Its subtype cannabinoid receptor subtype 2 (CB2), mainly distributed in the periphery, is a crucial therapeutic ...
Journal of chemical information and modeling
37675493
The endocannabinoid system, which includes cannabinoid receptor 1 and 2 subtypes (CBR and CBR, respectively), is responsible for the onset of various pathologies including neurodegeneration, cancer, neuropathic and inflammatory pain, obesity, and inf...