AIMC Topic: Isomerism

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Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via a Siamese Neural Network.

Journal of chemical theory and computation Mar 16, 2025
Tautomerization plays a critical role in chemical and biological processes, influencing molecular stability, reactivity, biological activity, and ADME-Tox properties. Many drug-like molecules exist in multiple tautomeric states in aqueous solution, c...
Neural Networks, Computer Isomerism Solutions Thermodynamics Deep Learning Water
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Exploring the Global Reaction Coordinate for Retinal Photoisomerization: A Graph Theory-Based Machine Learning Approach.

Journal of chemical information and modeling Sep 11, 2024
Unraveling the reaction pathway of photoinduced reactions poses a great challenge owing to its complexity. Recently, graph theory-based machine learning combined with nonadiabatic molecular dynamics (NAMD) has been applied to obtain the global reacti...
Retinaldehyde Azo Compounds Photochemical Processes Machine Learning Quantum Theory Molecular Dynamics Simulation Isomerism
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In vitro metabolic studies and machine learning analysis of mass spectrometry data: A dual strategy for differentiating alpha-pyrrolidinohexiophenone (α-PHP) and alpha-pyrrolidinoisohexanophenone (α-PiHP) in urine analysis.

Forensic science international Jul 6, 2024
Synthetic cathinones are some of the most prevalent new psychoactive substances (NPSs) globally, with alpha-pyrrolidinoisohexanophenone (α-PiHP) being particularly noted for its widespread use in the United States, Europe, and Taiwan. However, the an...
Machine Learning In Vitro Techniques Humans Tandem Mass Spectrometry Microsomes, Liver Mass Spectrometry Chromatography, Liquid Psychotropic Drugs Isomerism Pyrrolidines Alkaloids
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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 ...
Isomerism Neural Networks, Computer Algorithms Molecular Structure
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Utilization of Machine Learning for the Differentiation of Positional NPS Isomers with Direct Analysis in Real Time Mass Spectrometry.

Analytical chemistry Mar 17, 2022
The differentiation of positional isomers is a well established analytical challenge for forensic laboratories. As more novel psychoactive substances (NPSs) are introduced to the illicit drug market, robust yet efficient methods of isomer identificat...
Isomerism Machine Learning Mass Spectrometry
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A Neural Network Approach for Property Determination of Molecular Solar Cell Candidates.

The journal of physical chemistry. A Mar 4, 2022
The dihydroazulene/vinylheptafulvene (DHA/VHF) photocouple is a promising candidate for molecular solar heat batteries, storing and releasing energy in a closed cycle. Much work has been done on improving the energy storage capacity and the half-life...
Solar Energy Machine Learning Isomerism Neural Networks, Computer
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Sodium adduct formation with graph-based machine learning can aid structural elucidation in non-targeted LC/ESI/HRMS.

Analytica chimica acta Dec 27, 2021
Non-targeted screening with LC/ESI/HRMS aims to identify the structure of the detected compounds using their retention time, exact mass, and fragmentation pattern. Challenges remain in differentiating between isomeric compounds. One untapped possibil...
Spectrometry, Mass, Electrospray Ionization Isomerism Machine Learning Ions Sodium
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CRNNTL: Convolutional Recurrent Neural Network and Transfer Learning for QSAR Modeling in Organic Drug and Material Discovery.

Molecules (Basel, Switzerland) Nov 30, 2021
Molecular latent representations, derived from autoencoders (AEs), have been widely used for drug or material discovery over the past couple of years. In particular, a variety of machine learning methods based on latent representations have shown exc...
Binding Sites Neural Networks, Computer Databases as Topic Drug Discovery Quantitative Structure-Activity Relationship Area Under Curve ROC Curve Models, Theoretical Isomerism Organic Chemicals Regression Analysis
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Few-fs resolution of a photoactive protein traversing a conical intersection.

Nature Nov 3, 2021
The structural dynamics of a molecule are determined by the underlying potential energy landscape. Conical intersections are funnels connecting otherwise separate potential energy surfaces. Posited almost a century ago, conical intersections remain t...
Machine Learning Reproducibility of Results Time Factors Video Recording Spectrum Analysis Photoreceptors, Microbial Electrons Bacterial Proteins Isomerism Quantum Theory
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Can One Hear the Shape of a Molecule (from its Coulomb Matrix Eigenvalues)?

Journal of chemical information and modeling Jul 29, 2020
Coulomb matrix eigenvalues (CMEs) are global 3D representations of molecular structure, which have been previously used to predict atomization energies, prioritize geometry searches, and interpret rotational spectra. The properties of the CME represe...
Isomerism Molecular Conformation Algorithms Unsupervised Machine Learning Molecular Structure
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