AIMC Journal:
Journal of chemical information and modeling

Showing 501 to 510 of 953 articles

Molecular Design Method Using a Reversible Tree Representation of Chemical Compounds and Deep Reinforcement Learning.

Journal of chemical information and modeling Aug 12, 2022
Automatic design of molecules with specific chemical and biochemical properties is an important process in material informatics and computational drug discovery. In this study, we designed a novel coarse-grained tree representation of molecules (Reve...
Learning Drug Discovery Deep Learning Reinforcement, Psychology
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Permutation Invariant Graph-to-Sequence Model for Template-Free Retrosynthesis and Reaction Prediction.

Journal of chemical information and modeling Jul 26, 2022
Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged. Natural language approaches that model each problem as a SMILES-to-SMILES ...
Neural Networks, Computer Molecular Structure
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Graph Neural Network with Self-Supervised Learning for Noncoding RNA-Drug Resistance Association Prediction.

Journal of chemical information and modeling Jul 15, 2022
Noncoding RNA(ncRNA) is closely related to drug resistance. Identifying the association between ncRNA and drug resistance is of great significance for drug development. Methods based on biological experiments are often time-consuming and small-scale....
Neural Networks, Computer Computational Biology Supervised Machine Learning Drug Resistance RNA, Untranslated
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Single-Image Super-Resolution Improvement of X-ray Single-Particle Diffraction Images Using a Convolutional Neural Network.

Journal of chemical information and modeling Jul 12, 2022
Femtosecond X-ray pulse lasers are promising probes for the elucidation of the multiconformational states of biomolecules because they enable snapshots of single biomolecules to be observed as coherent diffraction images. Multi-image processing using...
Neural Networks, Computer Image Processing, Computer-Assisted Lasers X-Ray Diffraction
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Leveraging Protein Dynamics to Identify Functional Phosphorylation Sites using Deep Learning Models.

Journal of chemical information and modeling Jul 11, 2022
Accurate prediction of post-translational modifications (PTMs) is of great significance in understanding cellular processes, by modulating protein structure and dynamics. Nowadays, with the rapid growth of protein data at different "omics" levels, ma...
Deep Learning Protein Processing, Post-Translational Proteins Phosphorylation Acetylation
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Molecule Design Using Molecular Generative Models Constrained by Ligand-Protein Interactions.

Journal of chemical information and modeling Jul 6, 2022
In recent years, molecular deep generative models have attracted much attention for its application in drug design. The data-driven molecular deep generative model approximates the high dimensional distribution of the chemical space through learning...
Neural Networks, Computer Drug Design Proteins Models, Molecular Ligands
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Bidirectional Graphormer for Reactivity Understanding: Neural Network Trained to Reaction Atom-to-Atom Mapping Task.

Journal of chemical information and modeling Jul 6, 2022
This work introduces , a new algorithm for reaction atom-to-atom mapping (AAM) based on a transformer neural network adopted for the direct processing of molecular graphs as sets of atoms and bonds, as opposed to SMILES/SELFIES sequence-based approac...
Neural Networks, Computer Algorithms Electric Power Supplies
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Neural Network for Principle of Least Action.

Journal of chemical information and modeling Jul 5, 2022
The principle of least action is the cornerstone of classical mechanics, theory of relativity, quantum mechanics, and thermodynamics. Here, we describe how a neural network (NN) learns to find the trajectory for a Lennard-Jones (LJ) system that maint...
Neural Networks, Computer Molecular Dynamics Simulation Biophysical Phenomena Thermodynamics
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Exploring Deep Learning of Quantum Chemical Properties for Absorption, Distribution, Metabolism, and Excretion Predictions.

Journal of chemical information and modeling Jun 27, 2022
Quantum mechanical (QM) descriptors of small molecules have wide applicability in understanding organic reactivity and molecular properties, but the substantial compute cost required for QM calculations limits their broad usage. Here, we investigate...
Neural Networks, Computer Animals Drug Discovery Deep Learning Rats Biological Transport
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GalaxyWater-CNN: Prediction of Water Positions on the Protein Structure by a 3D-Convolutional Neural Network.

Journal of chemical information and modeling Jun 24, 2022
Proteins interact with numerous water molecules to perform their physiological functions in biological organisms. Most water molecules act as solvent media; hence, their roles may be considered implicitly in theoretical treatments of protein structur...
Neural Networks, Computer Software Water Protein Binding Proteins
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