AIMC Topic: Cheminformatics

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A Convolutional Neural Network-Based Approach for the Rapid Annotation of Molecularly Diverse Natural Products.

Journal of the American Chemical Society Feb 21, 2020
This report describes the first application of the novel NMR-based machine learning tool "Small Molecule Accurate Recognition Technology" (SMART 2.0) for mixture analysis and subsequent accelerated discovery and characterization of new natural produc...
Cyanobacteria Cell Line, Tumor Neural Networks, Computer Machine Learning Magnetic Resonance Spectroscopy Cheminformatics Biological Products Peptides, Cyclic Humans
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Deep Learning in Chemistry.

Journal of chemical information and modeling Jun 13, 2019
Machine learning enables computers to address problems by learning from data. Deep learning is a type of machine learning that uses a hierarchical recombination of features to extract pertinent information and then learn the patterns represented in t...
Humans Neural Networks, Computer Quantitative Structure-Activity Relationship Chemistry Techniques, Synthetic Deep Learning Cheminformatics Chemical Phenomena Drug Design Drug Discovery
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Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks.

Journal of chemical information and modeling Apr 8, 2019
Several recent reports have shown that long short-term memory generative neural networks (LSTM) of the type used for grammar learning efficiently learn to write Simplified Molecular Input Line Entry System (SMILES) of druglike compounds when trained ...
Models, Molecular Pharmaceutical Preparations Neural Networks, Computer Molecular Conformation Cheminformatics
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Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning.

Journal of chemical information and modeling Mar 18, 2019
A featurization algorithm based on functional class fingerprints has been implemented within the DeepChem machine learning framework. It is based on descriptors more appropriate for solvation, taking into account intermolecular properties, and has be...
Machine Learning Cheminformatics Solvents Thermodynamics
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Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning.

Journal of chemical information and modeling Mar 18, 2019
Virtual screening is a promising method for obtaining novel hit compounds in drug discovery. It aims to enrich potentially active compounds from a large chemical library for further biological experiments. However, the accuracy of current virtual scr...
Cheminformatics Protein Conformation Thermodynamics Ligands Molecular Docking Simulation User-Computer Interface Machine Learning Proteins Drug Evaluation, Preclinical
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ChemSuite: A package for chemoinformatics calculations and machine learning.

Chemical biology & drug design Mar 7, 2019
Prediction of biological and toxicological properties of small molecules using in silico approaches has become a wide practice in pharmaceutical research to lessen the cost and enhance productivity. The development of a tool "ChemSuite," a stand-alon...
Cheminformatics Machine Learning Software Quantitative Structure-Activity Relationship
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DeepChemStable: Chemical Stability Prediction with an Attention-Based Graph Convolution Network.

Journal of chemical information and modeling Feb 21, 2019
In the drug discovery process, unstable compounds in storage can lead to false positive or false negative bioassay conclusions. Prediction of the chemical stability of a compound by de novo methods is complex. Chemical instability prediction is commo...
Deep Learning Drug Evaluation, Preclinical Cheminformatics Drug Stability Computer Graphics
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Enhancing Retrosynthetic Reaction Prediction with Deep Learning Using Multiscale Reaction Classification.

Journal of chemical information and modeling Feb 1, 2019
Chemical synthesis planning is a key aspect in many fields of chemistry, especially drug discovery. Recent implementations of machine learning and artificial intelligence techniques for retrosynthetic analysis have shown great potential to improve co...
Cheminformatics Databases, Pharmaceutical Patents as Topic United States Chemistry Techniques, Synthetic Deep Learning Drug Discovery
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De Novo Molecule Design by Translating from Reduced Graphs to SMILES.

Journal of chemical information and modeling Dec 21, 2018
A key component of automated molecular design is the generation of compound ideas for subsequent filtering and assessment. Recently deep learning approaches have been explored as alternatives to traditional de novo molecular design techniques. Deep l...
Molecular Structure Pharmaceutical Preparations Deep Learning Cheminformatics Drug Design Models, Molecular Databases, Pharmaceutical
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Machine Learning Guided Atom Mapping of Metabolic Reactions.

Journal of chemical information and modeling Dec 14, 2018
Atom mapping of a chemical reaction is a mapping between the atoms in the reactant molecules and the atoms in the product molecules. It encodes the underlying reaction mechanism and, as such, constitutes essential information in computational studies...
Machine Learning Cheminformatics
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