AIMC Topic: Molecular Docking Simulation

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SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability.

Journal of chemical information and modeling Aug 23, 2024
Artificial intelligence (AI) has emerged as a pivotal force in enhancing productivity across various sectors, with its impact being profoundly felt within the pharmaceutical and biotechnology domains. Despite AI's rapid adoption, its integration into...
Drug Discovery Artificial Intelligence Humans Deep Learning Molecular Docking Simulation Anti-HIV Agents Drug Design Quantum Theory
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Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling.

Molecular diversity Aug 17, 2024
Cancer is a generic term for a group of disorders defined by uncontrolled cell growth and the potential to invade or spread to other parts of the body. Gene and epigenetic alterations disrupt normal cellular control, leading to abnormal cell prolifer...
Models, Molecular Phosphatidylinositol 3-Kinases Molecular Dynamics Simulation Ligands Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Class Ib Phosphatidylinositol 3-Kinase Molecular Docking Simulation Drug Design Antineoplastic Agents Protein Binding Humans Machine Learning Neoplasms
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Integrated structural proteomics and machine learning-guided mapping of a highly protective precision vaccine against mycoplasma pulmonis.

International immunopharmacology Aug 16, 2024
Mycoplasma pulmonis (M. pulmonis) is an emerging respiratory infection commonly linked to prostate cancer, and it is classified under the group of mycoplasmas. Improved management of mycoplasma infections is essential due to the frequent ineffectiven...
Bacterial Proteins Epitopes, T-Lymphocyte Antigens, Bacterial Molecular Docking Simulation Bacterial Vaccines Epitopes, B-Lymphocyte Humans Mice Epitope Mapping Machine Learning Proteomics T-Lymphocytes, Cytotoxic Animals Mycoplasma Infections
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Machine learning-based identification of biomarkers and drugs in immunologically cold and hot pancreatic adenocarcinomas.

Journal of translational medicine Aug 16, 2024
BACKGROUND: Pancreatic adenocarcinomas (PAADs) often exhibit a "cold" or immunosuppressive tumor milieu, which is associated with resistance to immune checkpoint blockade therapy; however, the underlying mechanisms are incompletely understood. Here, ...
Molecular Docking Simulation Antineoplastic Agents Transcriptome Gene Expression Regulation, Neoplastic Adenocarcinoma Pancreatic Neoplasms Female Tumor Microenvironment Biomarkers, Tumor Male Humans Machine Learning Prognosis
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FitScore: a fast machine learning-based score for 3D virtual screening enrichment.

Journal of computer-aided molecular design Aug 16, 2024
Enhancing virtual screening enrichment has become an urgent problem in computational chemistry, driven by increasingly large databases of commercially available compounds, without a commensurate drop in in vitro screening costs. Docking these large d...
Drug Discovery Protein Binding Humans Proteins Machine Learning Drug Evaluation, Preclinical Software Ligands Molecular Docking Simulation Binding Sites
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Identification of mycobacterial Thymidylate kinase inhibitors: a comprehensive pharmacophore, machine learning, molecular docking, and molecular dynamics simulation studies.

Molecular diversity Aug 16, 2024
Thymidylate kinase (TMK) is a pivotal enzyme in Mycobacterium tuberculosis (Mtb), crucial for phosphorylating thymidine monophosphate (dTMP) to thymidine diphosphate (dTDP), thereby playing a critical role in DNA biosynthesis. Dysregulation or inhibi...
Molecular Dynamics Simulation Mycobacterium tuberculosis Enzyme Inhibitors Protein Kinase Inhibitors Molecular Docking Simulation Protein Binding Antitubercular Agents Nucleoside-Phosphate Kinase Pharmacophore Machine Learning
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Discovery of novel ULK1 inhibitors through machine learning-guided virtual screening and biological evaluation.

Future medicinal chemistry Aug 15, 2024
Build a virtual screening model for ULK1 inhibitors based on artificial intelligence. Build machine learning and deep learning classification models and combine molecular docking and biological evaluation to screen ULK1 inhibitors from 13 million co...
Protein Kinase Inhibitors Drug Discovery Humans Intracellular Signaling Peptides and Proteins Molecular Structure Autophagy-Related Protein-1 Homolog Molecular Dynamics Simulation Machine Learning Drug Evaluation, Preclinical Molecular Docking Simulation
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E-pharmacophore and deep learning based high throughput virtual screening for identification of CDPK1 inhibitors of Cryptosporidium parvum.

Computational biology and chemistry Aug 13, 2024
Cryptosporidiosis, a prevalent gastrointestinal illness worldwide, is caused by the protozoan parasite Cryptosporidium parvum. Calcium-dependent protein kinase 1 (CpCDPK1), crucial for the parasite's life cycle, serves as a promising drug target due ...
Protein Kinase Inhibitors Cryptosporidium parvum Pharmacophore Protein Kinases High-Throughput Screening Assays Antiprotozoal Agents Molecular Docking Simulation Deep Learning Molecular Structure Drug Evaluation, Preclinical
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Mechanisms of QingRe HuoXue Formula in atherosclerosis Treatment: An integrated approach using Bioinformatics, Machine Learning, and experimental validation.

International immunopharmacology Aug 12, 2024
BACKGROUND: Atherosclerosis (AS) is the main cause of coronary heart disease, cerebral infarction, and peripheral vascular disease. QingRe HuoXue Formula (QRHXF), a common prescription of traditional Chinese medicine, has a definite effect on the cli...
Molecular Docking Simulation Gene Expression Profiling Mice Computational Biology Humans Machine Learning Animals Disease Models, Animal Male Atherosclerosis Mice, Inbred C57BL Plaque, Atherosclerotic Drugs, Chinese Herbal Collagen Type I Collagen Type I, alpha 1 Chain
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Combining machine learning, molecular dynamics, and free energy analysis for (5HT)-2A receptor modulator classification.

Journal of molecular graphics & modelling Aug 5, 2024
The 5-Hydroxytryptamine (5HT)-2A receptor, a key target in psychoactive drug development, presents significant challenges in the design of selective compounds. Here, we describe the construction, evaluation and validation of two machine learning (ML)...
Machine Learning Molecular Docking Simulation Drug Discovery Protein Binding Humans Molecular Dynamics Simulation Receptor, Serotonin, 5-HT2A Thermodynamics
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