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...
Journal of computer-aided molecular design
Aug 8, 2023
Generative approaches to molecular design are an area of intense study in recent years as a method to generate new pharmaceuticals with desired properties. Often though, these types of efforts are constrained by limited experimental activity data, re...
Journal of chemical information and modeling
Aug 7, 2023
Computer-aided drug design (CADD), especially artificial intelligence-driven drug design (AIDD), is increasingly used in drug discovery. In this paper, a novel and efficient workflow for hit identification was developed within the drug discovery pla...
INTRODUCTION: Low metabolic clearance is usually a highly desirable property of drug candidates in order to reduce dose and dosing frequency. However, measurement of low clearance can be challenging in drug discovery. A number of new tools have recen...
Interest in macrocycles as potential therapeutic agents has increased rapidly. Macrocyclization of bioactive acyclic molecules provides a potential avenue to yield novel chemical scaffolds, which can contribute to the improvement of the biological ac...
Journal of biomolecular structure & dynamics
Jul 26, 2023
Androgen receptor (AR), a steroid receptor, plays a pivotal role in the pathogenesis of prostate cancer (PCa). AR controls the transcription of genes that help cells avoid apoptosis and proliferate, thereby contributing to the development of PCa. Und...
Molecular property prediction based on artificial intelligence technology has significant prospects in speeding up drug discovery and reducing drug discovery costs. Among them, molecular property prediction based on graph neural networks (GNNs) has r...
CONTEXT: Staphylococcus aureus is a highly pathogenic organism that is the most common cause of postoperative complications as well as severe infections like bacteremia and infective endocarditis. By mediating the formation of biofilms and the expres...
Experimental drug development is costly, complex, and time-consuming, and the number of drugs that have been put into application treatment is small. The identification of drug-disease correlations can provide important information for drug discovery...
Journal of chemical information and modeling
Jul 17, 2023
Identifying compound-protein interactions (CPIs) is crucial for drug discovery. Since experimentally validating CPIs is often time-consuming and costly, computational approaches are expected to facilitate the process. Rapid growths of available CPI d...
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