Journal of computer-aided molecular design
Dec 19, 2025
Hit-to-lead (H2L) optimization is a critical stage in small-molecule drug discovery, where efficient exploration of chemical space is required to identify promising lead compounds. Conventional H2L workflows rely on iterative synthesis and experiment...
Endocrine-disrupting chemicals (EDCs) are pervasive environmental hazards that have been linked to osteoporosis (OP), though causal mechanisms remain elusive. Employing an integrated multiomics framework, this study combined bidirectional Mendelian r...
Metabolites play a crucial role in sustaining biological activities and are also a significant source of new drug development. Nuclear magnetic resonance (NMR) spectroscopy is one of the most important tools for identifying the structures of the meta...
Hepatitis B is a global health burden and can persist for years, with nearly two billion infections worldwide, where its spread is influenced by environmental heterogeneity, host-pathogen interactions, and vaccination-induced immune variability. Prop...
Biomechanics and modeling in mechanobiology
Dec 12, 2025
Large-scale axonal dynamic simulation is critical to study white matter injury but is prohibitive in computational cost. We solve this challenge by training a convolutional neural network (CNN) that takes fiber strain profiles as inputs to instantly ...
Network neuroscience has proven essential for understanding the principles and mechanisms underlying complex brain (dys)function and cognition. In this context, whole-brain network modeling-also known as virtual brain modeling-combines computational ...
Characteristics of individuals in a population, such as age and size, play a key role in determining how populations change over time. In contexts of population dynamics, identifying effective model features, such as fecundity and mortality rates, is...
Floating wind turbines (FWTs) are now recognized as one of the most effective and affordable renewable energy sources. However, their performance is strongly influenced by dynamic environmental conditions, particularly sea waves under significant osc...
Agent-based modeling (ABM) is a powerful computational approach for studying complex biological and biomedical systems, yet its widespread use remains limited by significant computational demands. As models become increasingly sophisticated, the numb...
A fundamental goal of genetics is to identify which and how genetic variants are associated with a trait, often using the regression results from genome-wide association (GWA) studies. Important methodological challenges account for inflation in GWA ...
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