Deltagen Research Laboratories, 4570 Executive Drive, Suite 400, San Diego, CA 92121, USA.
Published: June 2002
AI Article Synopsis
Article Abstract
A novel shape-feature-based computational method is described and used to rapidly filter compound libraries. The computational model, built using three-dimensional conformations of active and inactive molecules, consists of a collection of whole molecule shapes and chemical feature positions that are ranked according to their correlation with activity. A small ensemble of these shapes and features is used to filter virtual compound libraries. The method is applied to two thrombin data sets and is shown to be efficient in identifying novel scaffolds with enhanced hit rates.
Basic Medicine Research and Innovation Center for Novel Target and Therapeutic Intervention (Ministry of Education), Department of Urology and Department of Cancer Center of the Second Affiliated Hospital, College of Pharmacy, Chongqing Medical University, Chongqing, 400016, China. Electronic address:
Ferroptosis is a novel form of regulated cell death characterized by iron-dependent lipid ROS accumulation, which is associated with various diseases, including acute organ injury, neurodegenerative disorders, and cancer. Pharmacological inhibition of ferroptosis has great potential for the treatment of these diseases. However, the clinical translation of many ferroptosis inhibitors is hindered by their inadequate activity or suboptimal pharmacokinetic profiles.
High-throughput chemistry (HTC) and direct-to-biology (D2B) platforms allow for plate-based compound synthesis and biological evaluation of crude mixtures in cellular assays. The rise of these workflows has rapidly accelerated drug-discovery programs in the field of targeted protein degradation (TPD) in recent years by removing a key bottleneck of compound purification. However, the number of chemical transformations amenable to this methodology remain minimal, leading to limitations in the exploration of chemical space using existing library-based approaches.
Early noninvasive and rapid screening for colorectal cancer critically influences treatment outcomes. Breath testing, as an emerging screening technology, allows for noninvasive and convenient screening for different biomarkers and is a reliable screening method for various diseases. In this study, a meta-analysis of the accuracy and current status of volatile organic compounds present in exhaled breath for colorectal cancer detection was performed.
An analytical method for identifying the chemical constituents in the Chinese herbal combination Jiuwei decoction was established using capillary electrophoresis coupled with quadrupole time-of-flight mass spectrometry. Nine herbs were extracted with a 60:40 (v/v) ethanol/water solution to prepare the Jiuwei decoction. Electrophoretic separation was carried out using a 50 µm i.
Protein kinases are important drug targets, yet specific inhibitors have been developed for only a fraction of the more than 500 human kinases. A major challenge in designing inhibitors for highly related kinases is selectivity. Unlike their non-covalent counterparts, covalent inhibitors offer the advantage of selectively targeting structurally similar kinases by modifying specific protein side chains, particularly non-conserved cysteines.
