AIMC Journal:
Journal of chemical information and modeling

Showing 331 to 340 of 934 articles

Compound Activity Prediction with Dose-Dependent Transcriptomic Profiles and Deep Learning.

Journal of chemical information and modeling Jan 31, 2024
Predicting compound activity in assays is a long-standing challenge in drug discovery. Computational models based on compound-induced gene expression signatures from a single profiling assay have shown promise toward predicting compound activity in o...
Humans Drug Discovery Gene Expression Profiling Transcriptome Deep Learning Malaria
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Computational Chemistry in Structure-Based Solute Carrier Transporter Drug Design: Recent Advances and Future Perspectives.

Journal of chemical information and modeling Jan 31, 2024
Solute carrier transporters (SLCs) are a class of important transmembrane proteins that are involved in the transportation of diverse solute ions and small molecules into cells. There are approximately 450 SLCs within the human body, and more than a ...
Humans Artificial Intelligence Drug Design Drug Discovery Membrane Transport Proteins Computational Chemistry
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SerotoninAI: Serotonergic System Focused, Artificial Intelligence-Based Application for Drug Discovery.

Journal of chemical information and modeling Jan 30, 2024
SerotoninAI is an innovative web application for scientific purposes focused on the serotonergic system. By leveraging SerotoninAI, researchers can assess the affinity (pKi value) of a molecule to all main serotonin receptors and serotonin transporte...
Humans Artificial Intelligence Software Drug Discovery Internet Web Browser
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ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation.

Journal of chemical information and modeling Jan 30, 2024
The incredible capabilities of generative artificial intelligence models have inevitably led to their application in the domain of drug discovery. Within this domain, the vastness of chemical space motivates the development of more efficient methods ...
Artificial Intelligence Software Reproducibility of Results Drug Discovery Problem-Based Learning
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Mixtures Recomposition by Neural Nets: A Multidisciplinary Overview.

Journal of chemical information and modeling Jan 29, 2024
Artificial Neural Networks (ANNs) are transforming how we understand chemical mixtures, providing an expressive view of the chemical space and multiscale processes. Their hybridization with physical knowledge can bridge the gap between predictivity a...
Neural Networks, Computer Quantitative Structure-Activity Relationship
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ACPScanner: Prediction of Anticancer Peptides by Integrated Machine Learning Methodologies.

Journal of chemical information and modeling Jan 26, 2024
Novel therapeutic alternatives for cancer treatment are increasingly attracting global research attention. Although chemotherapy remains a primary clinical solution, it often results in significant side effects for patients. In recent years, anticanc...
Humans Artificial Intelligence Machine Learning Software Peptides Antineoplastic Agents
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Deep Learning-Based Chemical Similarity for Accelerated Organic Light-Emitting Diode Materials Discovery.

Journal of chemical information and modeling Jan 25, 2024
Thermally activated delayed fluorescence (TADF) material has attracted great attention as a promising metal-free organic light-emitting diode material with a high theoretical efficiency. To accelerate the discovery of novel TADF materials, computer-a...
Computer-Aided Design Fluorescence Deep Learning Electronics
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AutoMolDesigner for Antibiotic Discovery: An AI-Based Open-Source Software for Automated Design of Small-Molecule Antibiotics.

Journal of chemical information and modeling Jan 24, 2024
Discovery of small-molecule antibiotics with novel chemotypes serves as one of the essential strategies to address antibiotic resistance. Although a considerable number of computational tools committed to molecular design have been reported, there is...
Artificial Intelligence Software Computer Simulation
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ChatGPT in the Material Design: Selected Case Studies to Assess the Potential of ChatGPT.

Journal of chemical information and modeling Jan 18, 2024
The pursuit of designing smart and functional materials is of paramount importance across various domains, such as material science, engineering, chemical technology, electronics, biomedicine, energy, and numerous others. Consequently, researchers ar...
Humans Artificial Intelligence Machine Learning Language Electronics Materials Science
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Building a Kokumi Database and Machine Learning-Based Prediction: A Systematic Computational Study on Kokumi Analysis.

Journal of chemical information and modeling Jan 17, 2024
Kokumi is a subtle sensation characterized by a sense of fullness, continuity, and thickness. Traditional methods of taste discovery and analysis, including those of kokumi, have been labor-intensive and costly, thus necessitating the emergence of co...
Machine Learning Databases, Factual
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