AIMC Topic: Molecular Structure

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Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials.

Journal of chemical information and modeling Sep 16, 2022
Computational programs accelerate the chemical discovery processes but often need proper three-dimensional molecular information as part of the input. Getting optimal molecular structures is challenging because it requires enumerating and optimizing ...
Molecular Structure Isomerism Algorithms Neural Networks, Computer
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IMSE: interaction information attention and molecular structure based drug drug interaction extraction.

BMC bioinformatics Aug 14, 2022
BACKGROUND: Extraction of drug drug interactions from biomedical literature and other textual data is an important component to monitor drug-safety and this has attracted attention of many researchers in healthcare. Existing works are more pivoted ar...
Data Mining Molecular Structure Attention Drug Interactions Neural Networks, Computer
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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 ...
Molecular Structure Neural Networks, Computer
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Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods.

Molecular diversity Jun 23, 2022
Histone deacetylase (HDAC) 1, a member of the histone deacetylases family, plays a pivotal role in various tumors. In this study, we collected 7313 human HDAC1 inhibitors with bioactivities to form a dataset. Then, the dataset was divided into a trai...
Structure-Activity Relationship Molecular Structure Support Vector Machine Histone Deacetylase 1 Humans Algorithms Machine Learning
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Retro Drug Design: From Target Properties to Molecular Structures.

Journal of chemical information and modeling Jun 2, 2022
To deliver more therapeutics to more patients more quickly and economically is the ultimate goal of pharmaceutical researchers. The advent and rapid development of artificial intelligence (AI), in combination with other powerful computational methods...
Artificial Intelligence Machine Learning Humans Drug Discovery Drug Design Molecular Structure
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Beyond Woodward-Fieser Rules: Design Principles of Property-Oriented Chromophores Based on Explainable Deep Learning Optical Spectroscopy.

Journal of chemical information and modeling Apr 27, 2022
An adequate understanding of molecular structure-property relationships is important for developing new molecules with desired properties. Although deep learning optical spectroscopy (DLOS) has been successfully applied to predict the optical and pho...
Spectrum Analysis Solvents Deep Learning Molecular Structure Chemical Phenomena
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Collision Cross Section Calculations to Aid Metabolite Annotation.

Journal of the American Society for Mass Spectrometry Apr 4, 2022
The interpretation of ion mobility coupled to mass spectrometry (IM-MS) data to predict unknown structures is challenging and depends on accurate theoretical estimates of the molecular ion collision cross section (CCS) against a buffer gas in a low o...
Ion Mobility Spectrometry Molecular Structure Molecular Conformation Reproducibility of Results Machine Learning
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Pushing the Limits of Surface-Enhanced Raman Spectroscopy (SERS) with Deep Learning: Identification of Multiple Species with Closely Related Molecular Structures.

Applied spectroscopy Mar 26, 2022
Raman spectroscopy is a non-destructive and label-free molecular identification technique capable of producing highly specific spectra with various bands correlated to molecular structure. Moreover, the enhanced detection sensitivity offered by surfa...
Algorithms Neural Networks, Computer Spectrum Analysis, Raman Deep Learning Molecular Structure
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A deep-learning system bridging molecule structure and biomedical text with comprehension comparable to human professionals.

Nature communications Feb 14, 2022
To accelerate biomedical research process, deep-learning systems are developed to automatically acquire knowledge about molecule entities by reading large-scale biomedical data. Inspired by humans that learn deep molecule knowledge from versatile rea...
Biomedical Research Electronic Data Processing Information Storage and Retrieval Molecular Structure Drug Discovery Reading Humans Natural Language Processing Data Mining Algorithms Deep Learning
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Graph neural network approaches for drug-target interactions.

Current opinion in structural biology Jan 21, 2022
Developing new drugs remains prohibitively expensive, time-consuming, and often involves safety issues. Accurate prediction of drug-target interactions (DTIs) can guide the drug discovery process and thus facilitate drug development. Non-Euclidian da...
Molecular Structure Drug Discovery Neural Networks, Computer Drug Development Drug Interactions
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