AIMC Journal:
Journal of chemical information and modeling

Showing 281 to 290 of 934 articles

Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features.

Journal of chemical information and modeling Apr 30, 2024
Neural network models have become a popular machine-learning technique for the toxicity prediction of chemicals. However, due to their complex structure, it is difficult to understand predictions made by these models which limits confidence. Current ...
Machine Learning Neural Networks, Computer
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Machine Learning-Based Prediction of Reduction Potentials for Pt Complexes.

Journal of chemical information and modeling Apr 29, 2024
Some of the well-known drawbacks of clinically approved Pt complexes can be overcome using six-coordinate Pt complexes as inert prodrugs, which release the corresponding four-coordinate active Pt species upon reduction by cellular reducing agents. Th...
Oxidation-Reduction Prodrugs Machine Learning Coordination Complexes Models, Molecular
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MMSyn: A New Multimodal Deep Learning Framework for Enhanced Prediction of Synergistic Drug Combinations.

Journal of chemical information and modeling Apr 27, 2024
Combination therapy is a promising strategy for the successful treatment of cancer. The large number of possible combinations, however, mean that it is laborious and expensive to screen for synergistic drug combinations in vitro. Nevertheless, becaus...
Humans Antineoplastic Agents Drug Combinations Drug Synergism Cell Line, Tumor Deep Learning
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FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology.

Journal of chemical information and modeling Apr 23, 2024
In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. In recent years, two computational techniques, machin...
Drug Discovery Thermodynamics Machine Learning Algorithms Humans
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DEBFold: Computational Identification of RNA Secondary Structures for Sequences across Structural Families Using Deep Learning.

Journal of chemical information and modeling Apr 22, 2024
It is now known that RNAs play more active roles in cellular pathways beyond simply serving as transcription templates. These biological mechanisms might be mediated by higher RNA stereo conformations, triggering the need to understand RNA secondary ...
Deep Learning Nucleic Acid Conformation Base Sequence Thermodynamics Models, Molecular RNA Computational Biology
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ORDerly: Data Sets and Benchmarks for Chemical Reaction Data.

Journal of chemical information and modeling Apr 22, 2024
Machine learning has the potential to provide tremendous value to life sciences by providing models that aid in the discovery of new molecules and reduce the time for new products to come to market. Chemical reactions play a significant role in these...
Databases, Chemical Neural Networks, Computer Machine Learning
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Prevention of Leakage in Machine Learning Prediction for Polymer Composite Properties.

Journal of chemical information and modeling Apr 20, 2024
Machine learning (ML) has facilitated property prediction for intricate materials by integrating materials and experimental features such as processing and measurement conditions. However, ML models designed for material properties have often disrega...
Polymers Electric Conductivity Machine Learning
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Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each Tissue.

Journal of chemical information and modeling Apr 19, 2024
Artificial intelligence is expected to help identify excellent candidates in drug discovery. However, we face a lack of data, as it is time-consuming and expensive to acquire raw data perfectly for many compounds. Hence, we tried to develop a novel q...
Pharmaceutical Preparations Models, Biological Machine Learning Tissue Distribution Quantitative Structure-Activity Relationship Humans
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Machine Learning of Three-Dimensional Protein Structures to Predict the Functional Impacts of Genome Variation.

Journal of chemical information and modeling Apr 18, 2024
Research in the human genome sciences generates a substantial amount of genetic data for hundreds of thousands of individuals, which concomitantly increases the number of variants of unknown significance (VUS). Bioinformatic analyses can successfully...
Humans Machine Learning Protein Conformation Genome, Human Computational Biology Genetic Variation Models, Molecular Proto-Oncogene Proteins c-myc NF-E2-Related Factor 2
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Protein Engineering with Lightweight Graph Denoising Neural Networks.

Journal of chemical information and modeling Apr 17, 2024
Protein engineering faces challenges in finding optimal mutants from a massive pool of candidate mutants. In this study, we introduce a deep-learning-based data-efficient fitness prediction tool to steer protein engineering. Our methodology establish...
Deep Learning Proteins Neural Networks, Computer Protein Conformation Protein Engineering Mutation Models, Molecular
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