AIMC Topic: Molecular Structure

Clear Filters Showing 31 to 40 of 329 articles

In silico assessments of the small molecular boron agents to pave the way for artificial intelligence-based boron neutron capture therapy.

European journal of medicinal chemistry Sep 6, 2024
Boron neutron capture therapy (BNCT) is a highly targeted, selective and effective technique to cure various types of cancers, with less harm to the healthy cells. In principle, BNCT treatment needs to distribute the boron (B) atoms inside the tumor ...
Neoplasms Molecular Docking Simulation Molecular Structure Artificial Intelligence Computer Simulation Boron Compounds Boron Neutron Capture Therapy Boron Molecular Dynamics Simulation Ligands Small Molecule Libraries Humans
View on PubMed DOI

Innovative virtual screening of PD-L1 inhibitors: the synergy of molecular similarity, neural networks and GNINA docking.

Future medicinal chemistry Sep 4, 2024
Immune checkpoint inhibitors targeting PD-L1 are crucial in cancer research for preventing cancer cells from evading the immune system. This study developed a screening model combining ANN, molecular similarity, and GNINA 1.0 docking to target PD-L1...
Molecular Structure Drug Evaluation, Preclinical Molecular Docking Simulation Immune Checkpoint Inhibitors Humans B7-H1 Antigen Neural Networks, Computer
View on PubMed DOI

Predicting the Binding of Small Molecules to Proteins through Invariant Representation of the Molecular Structure.

Journal of chemical information and modeling Aug 28, 2024
We present a computational scheme for predicting the ligands that bind to a pocket of a known structure. It is based on the generation of a general abstract representation of the molecules, which is invariant to rotations, translations, and permutati...
Small Molecule Libraries Protein Conformation Binding Sites Algorithms Models, Molecular Machine Learning Protein Binding Molecular Structure Proteins Ligands
View on PubMed DOI

GNN-DDAS: Drug discovery for identifying anti-schistosome small molecules based on graph neural network.

Journal of computational chemistry Aug 27, 2024
Schistosomiasis is a tropical disease that poses a significant risk to hundreds of millions of people, yet often goes unnoticed. While praziquantel, a widely used anti-schistosome drug, has a low cost and a high cure rate, it has several drawbacks. T...
Humans Neural Networks, Computer Animals Small Molecule Libraries Schistosomiasis Schistosoma Drug Discovery Deep Learning Molecular Structure Schistosomicides
View on PubMed DOI

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...
Molecular Structure Malaria Parasitic Sensitivity Tests Antimalarials Phenotype Plasmodium Humans Drug Discovery Deep Learning
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 Drug Evaluation, Preclinical Protein Kinase Inhibitors Drug Discovery Humans Molecular Structure Machine Learning Intracellular Signaling Peptides and Proteins Molecular Docking Simulation Autophagy-Related Protein-1 Homolog
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 ...
Cryptosporidium parvum Pharmacophore Molecular Structure Drug Evaluation, Preclinical Protein Kinases High-Throughput Screening Assays Antiprotozoal Agents Protein Kinase Inhibitors Molecular Docking Simulation Deep Learning
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...
Molecular Structure Molecular Dynamics Simulation Quantitative Structure-Activity Relationship Thermodynamics Machine Learning Drug Design Antioxidants Flavonoids
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...
Machine Learning Silicon Polymers Hot Temperature Molecular Structure Materials Testing
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...
Levodopa Density Functional Theory Machine Learning Molecular Structure Quantum Theory
View on PubMed DOI
Popular Topics
Recent Journals