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Context-dependent similarity analysis of analogue series for structure-activity relationship transfer based on a concept from natural language processing.
J Cheminform
January 2025
Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, University of Bonn, Friedrich-Hirzebruch-Allee 5/6, 53115, Bonn, Germany.
Analogue series (AS) are generated during compound optimization in medicinal chemistry and are the major source of structure-activity relationship (SAR) information. Pairs of active AS consisting of compounds with corresponding substituents and comparable potency progression represent SAR transfer events for the same target or across different targets. We report a new computational approach to systematically search for SAR transfer series that combines an AS alignment algorithm with context-depending similarity assessment based on vector embeddings adapted from natural language processing.
View Article and Find Full Text PDFSeeking optimal non-pharmacological interventions for sarcopenia: a systematic review and network meta-analysis.
Aging Clin Exp Res
January 2025
Department of General Internal Medicine, Guang'anmen Hospital, China Academy of Chinese Medical Sciences, Beijing, China.
Background: With the acceleration of aging, sarcopenia has become a reality of concern today. This study aimed to evaluate the efficacy of various non-pharmacologic interventions and find the optimal interventions for sarcopenia.
Methods: PubMed, Medline OVID, EMBASE, Scopus, and Cochrane were searched from 1 January 2000 to 25 October 2023, with language restrictions to English.
Efficient pressure regulation in nonlinear shell-and-tube steam condensers via a Novel TDn(1 + PIDn) controller and DCSA algorithm.
Sci Rep
January 2025
ENET Centre, VSB-Technical University of Ostrava, Ostrava, 708 00, Czech Republic.
Steam condensers are vital components of thermal power plants, responsible for converting turbine exhaust steam back into water for reuse in the power generation cycle. Effective pressure regulation is crucial to ensure operational efficiency and equipment safety. However, conventional control strategies, such as PI, PI-PDn and FOPID controllers, often struggle to manage the nonlinearities and disturbances inherent in steam condenser systems.
View Article and Find Full Text PDFBehavior modeling for a new flexure-based mechanism by Hunger Game Search and physics-guided artificial neural network.
Sci Rep
January 2025
Laboratory for Artificial Intelligence, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam.
Compliant mechanism has some advantages and has been widely applied in many accurate positioning systems. However, modeling the compliant mechanism behavior has suffered from many challenges, such as unstable results, and the limitation of training data set. In the field of compliant mechanism modeling, there has been no research interested in applying meta-heuristics optimization algorithms to optimize the weights and biases of the neural network globally.
View Article and Find Full Text PDFResearch on autonomous navigation of mobile robots based on IA-DWA algorithm.
Sci Rep
January 2025
North University of China, School of Mechanical Engineering, Taiyuan, 030051, Shanxi, China.
To improve the efficiency of mobile robot movement, this paper investigates the fusion of the A* algorithm with the Dynamic Window Approach (DWA) algorithm (IA-DWA) to quickly search for globally optimal collision-free paths and avoid unknown obstacles in time. First, the data from the odometer and the inertial measurement unit (IMU) are fused using the extended Kalman filter (EKF) to reduce the error caused by wheel slippage on the mobile robot's positioning and improve the mobile robot's positioning accuracy. Second, the prediction function, weight coefficients, search neighborhood, and path smoothing processing of the A* algorithm are optimally designed to incorporate the critical point information in the global path into the DWA calculation framework.
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