AIMC Topic: Receptors, Androgen

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LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery.

The journal of physical chemistry letters Jun 16, 2025
Atomic charge is crucial in drug design for analyzing reactive sites and interactions between ligands and targets. While quantum mechanical methods offer high accuracy, they are generally computationally costly. Conversely, empirical approaches, whil...
Receptors, Androgen Machine Learning Drug Discovery Quantum Theory Ligands
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Leveraging AlphaFold models to predict androgenic effects of endocrine-disrupting chemicals through zebrafish androgen receptor analysis.

Toxicology mechanisms and methods Mar 12, 2025
The androgen receptor (AR) activation by androgens is vital for tissue development, sexual differentiation, and reproductive attributes in zebrafish (). However, our understanding of the molecular mechanisms behind their activation remains limited. I...
Testosterone Molecular Dynamics Simulation Zebrafish Animals Molecular Docking Simulation Endocrine Disruptors Androgens Dihydrotestosterone Ligands Zebrafish Proteins Receptors, Androgen
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Harnessing machine learning and multi-omics to explore tumor evolutionary characteristics and the role of AMOTL1 in prostate cancer.

International journal of biological macromolecules Dec 4, 2024
Although recent advancements have shed light on the crucial role of coordinated evolution among cell subpopulations in influencing disease progression, the full potential of these insights has not yet been fully harnessed in the clinical application ...
Prognosis Tumor Microenvironment Male Humans Machine Learning Prostatic Neoplasms Receptors, Androgen Multiomics Gene Expression Regulation, Neoplastic Membrane Proteins Cell Line, Tumor Single-Cell Analysis Genomics
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Knowledge-based machine learning for predicting and understanding the androgen receptor (AR)-mediated reproductive toxicity in zebrafish.

Environment international Sep 2, 2024
Traditional methods for identifying endocrine-disrupting chemicals (EDCs) that activate androgen receptors (AR) are costly, time-consuming, and low-throughput. This study developed a knowledge-based deep neural network model (AR-DNN) to predict AR-me...
Zebrafish Reproduction Receptors, Androgen Female Animals Water Pollutants, Chemical Endocrine Disruptors Machine Learning
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AndroPred: an artificial intelligence-based model for predicting androgen receptor inhibitors.

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...
Models, Molecular Prostatic Neoplasms Receptors, Androgen Quantitative Structure-Activity Relationship Androgen Receptor Antagonists Algorithms Male Drug Discovery Humans Artificial Intelligence Machine Learning
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Biologically informed deep neural network for prostate cancer discovery.

Nature Sep 22, 2021
The determination of molecular features that mediate clinically aggressive phenotypes in prostate cancer remains a major biological and clinical challenge. Recent advances in interpretability of machine learning models as applied to biomedical proble...
Drug Resistance, Neoplasm Cell Cycle Proteins Male Tumor Suppressor Protein p53 Deep Learning Humans Proto-Oncogene Proteins Receptors, Androgen Prostatic Neoplasms Reproducibility of Results Receptor, Fibroblast Growth Factor, Type 1
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Cluster Analysis of Medicinal Plants and Targets Based on Multipartite Network.

Biomolecules Apr 8, 2021
Network-based methods for the analysis of drug-target interactions have gained attention and rely on the paradigm that a single drug can act on multiple targets rather than a single target. In this study, we have presented a novel approach to analyze...
Algorithms Cluster Analysis Pharmaceutical Preparations Plants, Medicinal Databases, Chemical 3-Oxo-5-alpha-Steroid 4-Dehydrogenase Receptors, Androgen Neural Networks, Computer
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Androgen Receptor Binding Category Prediction with Deep Neural Networks and Structure-, Ligand-, and Statistically Based Features.

Molecules (Basel, Switzerland) Feb 26, 2021
Substances that can modify the androgen receptor pathway in humans and animals are entering the environment and food chain with the proven ability to disrupt hormonal systems and leading to toxicity and adverse effects on reproduction, brain developm...
Humans Animals Deep Learning Protein Binding Neural Networks, Computer Software Algorithms Logistic Models Ligands Rats Receptors, Androgen Proteins
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Comparison of Machine Learning Models for the Androgen Receptor.

Environmental science & technology Oct 21, 2020
The androgen receptor (AR) is a target of interest for endocrine disruption research, as altered signaling can affect normal reproductive and neurological development for generations. In an effort to prioritize compounds with alternative methodologie...
Receptors, Androgen Androgens Prospective Studies Machine Learning United States Bayes Theorem
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Deep Learning Modeling of Androgen Receptor Responses to Prostate Cancer Therapies.

International journal of molecular sciences Aug 14, 2020
Gain-of-function mutations in human androgen receptor (AR) are among the major causes of drug resistance in prostate cancer (PCa). Identifying mutations that cause resistant phenotype is of critical importance for guiding treatment protocols, as well...
Prostatic Neoplasms Mutation Receptors, Androgen Transcription, Genetic Androgen Receptor Antagonists Deep Learning Humans Cell Line, Tumor Neural Networks, Computer ROC Curve Male
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