AIMC Topic: Molecular Docking Simulation

Clear Filters Showing 721 to 730 of 854 articles

Structure and function of Vitis vinifera Arabidopsis Response Regulator 1 (VvARR1) protein provide insights into the regulatory mechanism of grape fruit shape through gibberellin-cytokinin crosstalk.

International journal of biological macromolecules
Grape fruit shape is a crucial agricultural trait that significantly impacts the commercial value of grapes. In this study, we developed a machine learning system to classify grape fruit shapes, offering an objective phenotypic assessment method. Mul...

Investigating the potential risk of cadmium exposure on Osteoporosis: An integrated multi-omics approach.

Ecotoxicology and environmental safety
Osteoporosis (OP) is a chronic progressive bone disease, and its occurrence and development under cadmium exposure remain unclear. This study aims to explore the role of cadmium exposure in the pathogenesis of OP through a comprehensive analysis of m...

The Construction of a New Prognostic Model of Breast Cancer and the Exploration of Drug Sensitivity Based on Machine Learning for Glycosylation-Related Genes.

Clinical breast cancer
AIMS: Breast cancer has become the number 1 killer threatening women's health. In recent years, glycosylation modification has played an increasingly important role in tumor progression. The aim of this study was to explore the key genes that may be ...

Discovery of novel potential 11β-HSD1 inhibitors through combining deep learning, molecular modeling, and bio-evaluation.

Molecular diversity
11β-Hydroxysteroid dehydrogenase type 1 (11β-HSD1) has been shown to play an important role in the treatment of impaired glucose tolerance, insulin resistance, dyslipidemia, and obesity and is a promising drug target. In this study, we built a gated ...

First report on analysis of chemical space, scaffold diversity, critical structural features of HDAC11 inhibitors.

Molecular diversity
In the histone deacetylase (HDAC) family, HDAC11 is the smallest and a single member under the class IV subtype. It is important as a drug target mainly in cancer, inflammatory and autoimmune diseases. The design and development of selective HDAC11 i...

In silico design strategies for tubulin inhibitors for the development of anticancer therapies.

Expert opinion on drug discovery
INTRODUCTION: Microtubules, composing of α, β-tubulin dimers, are important for cellular processes like proliferation and transport, thereby they become suitable targets for research in cancer. Existing candidates often exhibit off-target effects, ne...

Enhancing PI3Kγ inhibitor discovery: a machine learning-based virtual screening approach integrating pharmacophores, docking, and molecular descriptors.

Molecular diversity
PI3Kγ is a lipid kinase that is expressed primarily in leukocytes and plays a significant role in tumors, inflammation, and autoimmune diseases. Consequently, considerable attention has been given to the development of pharmacological inhibitors of P...

In silico discovery of novel compounds for FAK activation using virtual screening, AI-based prediction, and molecular dynamics.

Computational biology and chemistry
Focal Adhesion Kinase (FAK) is a non-receptor tyrosine kinase that plays a crucial role in cell proliferation, migration, and signal transduction. FAK is overexpressed in metastatic and advanced-stage cancers, where it is considered a key kinase in c...

HDXRank: A Deep Learning Framework for Ranking Protein Complex Predictions with Hydrogen-Deuterium Exchange Data.

Journal of chemical theory and computation
Accurate modeling of protein-protein complex structures is essential for understanding biological mechanisms. Hydrogen-deuterium exchange (HDX) experiments provide valuable insights into binding interfaces. Incorporating HDX data into protein complex...

Exosomal Gene Biomarkers in Osteosarcoma: Mifepristone as a Targeted Therapeutic Revealed by Multi-Omics Analysis.

FASEB journal : official publication of the Federation of American Societies for Experimental Biology
Osteosarcoma (OS) is an aggressive bone cancer that mainly occurs in children and adolescents. OS patients are mainly treated with neoadjuvant chemotherapy and surgical resection. This treatment is effective for early osteosarcoma. However, the effec...