AI Medical Compendium Topic:
Molecular Docking Simulation

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An ensemble machine learning model generates a focused screening library for the identification of CDK8 inhibitors.

Protein science : a publication of the Protein Society
The identification of an effective inhibitor is an important starting step in drug development. Unfortunately, many issues such as the characterization of protein binding sites, the screening library, materials for assays, etc., make drug screening a...

Machine learning and deep learning to identifying subarachnoid haemorrhage macrophage-associated biomarkers by bulk and single-cell sequencing.

Journal of cellular and molecular medicine
We investigated subarachnoid haemorrhage (SAH) macrophage subpopulations and identified relevant key genes for improving diagnostic and therapeutic strategies. SAH rat models were established, and brain tissue samples underwent single-cell transcript...

RmsdXNA: RMSD prediction of nucleic acid-ligand docking poses using machine-learning method.

Briefings in bioinformatics
Small molecule drugs can be used to target nucleic acids (NA) to regulate biological processes. Computational modeling methods, such as molecular docking or scoring functions, are commonly employed to facilitate drug design. However, the accuracy of ...

Estimating protein-ligand interactions with geometric deep learning and mixture density models.

Journal of biosciences
Understanding the interactions between a ligand and its molecular target is crucial in guiding the optimization of molecules for any drug design workflow. Multiple experimental and computational methods have been developed to better understand these...

Screening Targets and Therapeutic Drugs for Alzheimer's Disease Based on Deep Learning Model and Molecular Docking.

Journal of Alzheimer's disease : JAD
BACKGROUND: Alzheimer's disease (AD) is a neurodegenerative disorder caused by a complex interplay of various factors. However, a satisfactory cure for AD remains elusive. Pharmacological interventions based on drug targets are considered the most co...

Assessment of Protein-Protein Docking Models Using Deep Learning.

Methods in molecular biology (Clifton, N.J.)
Protein-protein interactions are involved in almost all processes in a living cell and determine the biological functions of proteins. To obtain mechanistic understandings of protein-protein interactions, the tertiary structures of protein complexes ...

Machine Learning Methods in Protein-Protein Docking.

Methods in molecular biology (Clifton, N.J.)
An exponential increase in the number of publications that address artificial intelligence (AI) usage in life sciences has been noticed in recent years, while new modeling techniques are constantly being reported. The potential of these methods is va...

In-silico prediction of anti-breast cancer activity of ginger (Zingiber officinale) using machine learning techniques.

Breast disease
INTRODUCTION: Indonesian civilization extensively uses traditional medicine to cure illnesses and preserve health. The lack of knowledge on the security and efficacy of medicinal plants is still a significant concern. Although the precise chemicals r...

Peptidic Compound as DNA Binding Agent: Fragment-based Design, Machine Learning, Molecular Modeling, Synthesis, and DNA Binding Evaluation.

Protein and peptide letters
BACKGROUND: Cancer remains a global burden, with increasing mortality rates. Current cancer treatments involve controlling the transcription of malignant DNA genes, either directly or indirectly. DNA exhibits various structural forms, including the G...

Identifying Hub Genes for Glaucoma based on Bulk RNA Sequencing Data and Multi-machine Learning Models.

Current medicinal chemistry
AIMS: The aims of this study were to determine hub genes in glaucoma through multiple machine learning algorithms.