AIMC Journal:
Journal of chemical information and modeling

Showing 391 to 400 of 934 articles

DFRscore: Deep Learning-Based Scoring of Synthetic Complexity with Drug-Focused Retrosynthetic Analysis for High-Throughput Virtual Screening.

Journal of chemical information and modeling Aug 31, 2023
Recently emerging generative AI models enable us to produce a vast number of compounds for potential applications. While they can provide novel molecular structures, the synthetic feasibility of the generated molecules is often questioned. To address...
Humans Databases, Factual Drug Discovery Deep Learning Molecular Structure Drug-Related Side Effects and Adverse Reactions High-Throughput Screening Assays
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An Effective Plant Small Secretory Peptide Recognition Model Based on Feature Correction Strategy.

Journal of chemical information and modeling Aug 29, 2023
Plant small secretory peptides (SSPs) play an important role in the regulation of biological processes in plants. Accurately predicting SSPs enables efficient exploration of their functions. Traditional experimental verification methods are very reli...
Machine Learning Research Design Peptides Biological Transport Electric Power Supplies
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DeepGRID: Deep Learning Using GRID Descriptors for BBB Prediction.

Journal of chemical information and modeling Aug 28, 2023
Deep Learning approaches are able to automatically extract relevant features from the input data and capture nonlinear relationships between the input and output. In this work, we present the GRID-derived AI (GrAId) descriptors, a simple modification...
Neural Networks, Computer Blood-Brain Barrier Deep Learning Random Forest
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SynRoute: A Retrosynthetic Planning Software.

Journal of chemical information and modeling Aug 27, 2023
Computer-assisted synthetic planning has seen major advancements that stem from the availability of large reaction databases and artificial intelligence methodologies. SynRoute is a new retrosynthetic planning software tool that uses a relatively sma...
Artificial Intelligence Machine Learning Software Databases, Factual
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Effect of Flattened Structures of Molecules and Materials on Machine Learning Model Training.

Journal of chemical information and modeling Aug 25, 2023
A key aspect of producing accurate and reliable machine learning models for the prediction of properties of quantum chemistry (QC) data is identifying possible data characteristics that may negatively influence model training. In previous work, we id...
Machine Learning Molecular Structure
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Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy.

Journal of chemical information and modeling Aug 21, 2023
Many challenges persist in developing accurate computational models for predicting solvation free energy (Δ). Despite recent developments in Machine Learning (ML) methodologies that outperformed traditional quantum mechanical models, several issues r...
Water Supervised Machine Learning Solvents Solutions Thermodynamics
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Quantum Machine Learning Predicting ADME-Tox Properties in Drug Discovery.

Journal of chemical information and modeling Aug 21, 2023
In the drug discovery paradigm, the evaluation of absorption, distribution, metabolism, and excretion (ADME) and toxicity properties of new chemical entities is one of the most critical issues, which is a time-consuming process, immensely expensive, ...
Artificial Intelligence Machine Learning Algorithms Drug Discovery Pharmaceutical Preparations
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A Hybrid Structure-Based Machine Learning Approach for Predicting Kinase Inhibition by Small Molecules.

Journal of chemical information and modeling Aug 18, 2023
Kinases have been the focus of drug discovery programs for three decades leading to over 70 therapeutic kinase inhibitors and biophysical affinity measurements for over 130,000 kinase-compound pairs. Nonetheless, the precise target spectrum for many ...
Machine Learning Drug Discovery Protein Kinase Inhibitors
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Automatically Predicting Material Properties with Microscopic Images: Polymer Miscibility as an Example.

Journal of chemical information and modeling Aug 17, 2023
Many material properties are manifested in the morphological appearance and characterized using microscopic images, such as scanning electron microscopy (SEM). Polymer miscibility is a key physical quantity of polymer materials and is commonly and in...
Humans Neural Networks, Computer Machine Learning Polymers
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pBRICS: A Novel Fragmentation Method for Explainable Property Prediction of Drug-Like Small Molecules.

Journal of chemical information and modeling Aug 16, 2023
Generative artificial intelligence algorithms have shown to be successful in exploring large chemical spaces and designing novel and diverse molecules. There has been considerable interest in developing predictive models using artificial intelligence...
Artificial Intelligence Algorithms
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