Journal of chemical information and modeling
Sep 8, 2023
Membrane permeability of drug molecules plays a significant role in the development of new therapeutic agents. Accordingly, methods to predict the passive permeability of drug candidates during a medicinal chemistry campaign offer the potential to ac...
Journal of chemical information and modeling
Sep 7, 2023
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...
Journal of chemical information and modeling
Aug 8, 2023
The present contribution introduces a novel computational protocol called PyRMD2Dock, which combines the Ligand-Based Virtual Screening (LBVS) tool PyRMD with the popular docking software AutoDock-GPU (AD4-GPU) to enhance the throughput of virtual sc...
Resource- and time-consuming biological experiments are unavoidable in traditional drug discovery, which have directly driven the evolution of various computational algorithms and tools for drug-target interaction (DTI) prediction. For improving the ...
The transient receptor potential vanilloid 1 (TRPV1) channel belongs to the transient receptor potential channel superfamily and participates in many physiological processes. TRPV1 modulators (both agonists and antagonists) can effectively inhibit pa...
Journal of biomolecular structure & dynamics
Jul 14, 2023
De novo generation of molecules with the necessary features offers a promising opportunity for artificial intelligence, such as deep generative approaches. However, creating novel compounds having biological activities toward two distinct targets con...
Indoleamine 2,3-dioxygenase 1 (IDO1) is viewed as an extremely promising target for cancer immunotherapy. Here, we proposed a two-layer stacking ensemble model, IDO1Stack, that can efficiently predict IDO1 inhibitors. First, we constructed a series o...
The discovery of selective and potent kinase inhibitors is crucial for the treatment of various diseases, but the process is challenging due to the high structural similarity among kinases. Efficient kinome-wide bioactivity profiling is essential for...
Journal of chemical information and modeling
Jun 23, 2023
DCAF1 functions as a substrate recruitment subunit for the RING-type CRL4 and the HECT family EDVP E3 ubiquitin ligases. The WDR domain of DCAF1 serves as a binding platform for substrate proteins and is also targeted by HIV and SIV lentiviral adapto...
Journal of biomolecular structure & dynamics
Jun 20, 2023
Chronic disease patients (cancer, arthritis, cardiovascular diseases) undergo long-term systemic drug treatment. Membrane transporters in ocular barriers could falsely recognize these drugs and allow their trafficking into the eye from systemic circu...