AIMC Topic: Molecular Structure

Clear Filters Showing 31 to 40 of 321 articles

MalariaFlow: A comprehensive deep learning platform for multistage phenotypic antimalarial drug discovery.

European journal of medicinal chemistry Aug 16, 2024
Malaria remains a significant global health challenge due to the growing drug resistance of Plasmodium parasites and the failure to block transmission within human host. While machine learning (ML) and deep learning (DL) methods have shown promise in...
Humans Phenotype Drug Discovery Antimalarials Parasitic Sensitivity Tests Plasmodium Deep Learning Molecular Structure Malaria
View on PubMed DOI

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...
Molecular Dynamics Simulation Molecular Docking Simulation Drug Evaluation, Preclinical Intracellular Signaling Peptides and Proteins Drug Discovery Humans Protein Kinase Inhibitors Autophagy-Related Protein-1 Homolog Molecular Structure Machine Learning
View on PubMed DOI

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 ...
Deep Learning Molecular Structure Drug Evaluation, Preclinical Protein Kinase Inhibitors Cryptosporidium parvum Protein Kinases Molecular Docking Simulation Pharmacophore High-Throughput Screening Assays Antiprotozoal Agents
View on PubMed DOI

Flavonoid as a Potent Antioxidant: Quantitative Structure-Activity Relationship Analysis, Mechanism Study, and Molecular Design by Synergizing Molecular Simulation and Machine Learning.

The journal of physical chemistry. A Jul 18, 2024
In this work, a quantitative structure-antioxidant activity relationship of flavonoids was performed using a machine learning (ML) method. To achieve lipid-soluble, highly antioxidant flavonoids, 398 molecular structures with various substitute group...
Antioxidants Flavonoids Molecular Structure Molecular Dynamics Simulation Quantitative Structure-Activity Relationship Thermodynamics Machine Learning Drug Design
View on PubMed DOI

Design of Co-Cured Multi-Component Thermosets with Enhanced Heat Resistance, Toughness, and Processability via a Machine Learning Approach.

Macromolecular rapid communications Jul 17, 2024
Designing heat-resistant thermosets with excellent comprehensive performance has been a long-standing challenge. Co-curing of various high-performance thermosets is an effective strategy, however, the traditional trial-and-error experiments have long...
Hot Temperature Polymers Materials Testing Silicon Machine Learning Molecular Structure
View on PubMed DOI

Quantum-level machine learning calculations of Levodopa.

Computational biology and chemistry Jul 14, 2024
Many drug molecules contain functional groups, resulting in a torsional barrier corresponding to rotation around the bond linking the fragments. In medicinal chemistry and pharmaceutical sciences, inclusive of drug design studies, the exact calculati...
Machine Learning Density Functional Theory Levodopa Molecular Structure Quantum Theory
View on PubMed DOI

Computational approaches for lead compound discovery in dipeptidyl peptidase-4 inhibition using machine learning and molecular dynamics techniques.

Computational biology and chemistry Jul 10, 2024
The prediction of possible lead compounds from already-known drugs that may present DPP-4 inhibition activity imply a advantage in the drug development in terms of time and cost to find alternative medicines for the treatment of Type 2 Diabetes Melli...
Dipeptidyl-Peptidase IV Inhibitors Molecular Dynamics Simulation Dipeptidyl Peptidase 4 Humans Machine Learning Drug Discovery Diabetes Mellitus, Type 2 Molecular Structure
View on PubMed DOI

Synthesis, Docking, and Machine Learning Studies of Some Novel Quinolinesulfonamides-Triazole Hybrids with Anticancer Activity.

Molecules (Basel, Switzerland) Jul 2, 2024
In the presented work, a series of 22 hybrids of 8-quinolinesulfonamide and 1,4-disubstituted triazole with antiproliferative activity were designed and synthesised. The title compounds were designed using molecular modelling techniques. For this pur...
Humans Machine Learning Cell Proliferation Structure-Activity Relationship Molecular Structure Molecular Docking Simulation Antineoplastic Agents Cell Line, Tumor Triazoles Quinolines Molecular Dynamics Simulation Sulfonamides
View on PubMed DOI

PepExplainer: An explainable deep learning model for selection-based macrocyclic peptide bioactivity prediction and optimization.

European journal of medicinal chemistry Jun 25, 2024
Macrocyclic peptides possess unique features, making them highly promising as a drug modality. However, evaluating their bioactivity through wet lab experiments is generally resource-intensive and time-consuming. Despite advancements in artificial in...
Dose-Response Relationship, Drug Structure-Activity Relationship Molecular Structure Peptides Deep Learning Peptides, Cyclic Macrocyclic Compounds Humans
View on PubMed DOI

From Deep Learning to the Discovery of Promising VEGFR-2 Inhibitors.

ChemMedChem Jun 20, 2024
Vascular endothelial growth factor receptor 2 (VEGFR-2) stands as a prominent therapeutic target in oncology, playing a critical role in angiogenesis, tumor growth, and metastasis. FDA-approved VEGFR-2 inhibitors are associated with diverse side effe...
Molecular Docking Simulation Drug Discovery Antineoplastic Agents Humans Structure-Activity Relationship Protein Kinase Inhibitors Cell Proliferation Deep Learning Molecular Structure Dose-Response Relationship, Drug Cell Line, Tumor Vascular Endothelial Growth Factor Receptor-2 Drug Screening Assays, Antitumor
View on PubMed DOI
Popular Topics
Recent Journals