AIMC Topic: Molecular Structure

Clear Filters Showing 151 to 160 of 323 articles

Learning Molecular Representations for Medicinal Chemistry.

Journal of medicinal chemistry May 15, 2020
The accurate modeling and prediction of small molecule properties and bioactivities depend on the critical choice of molecular representation. Decades of informatics-driven research have relied on expert-designed molecular descriptors to establish qu...
Deep Learning Quantitative Structure-Activity Relationship Chemistry, Pharmaceutical Cheminformatics Organic Chemicals Models, Molecular Molecular Structure
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The Synthesizability of Molecules Proposed by Generative Models.

Journal of chemical information and modeling Apr 17, 2020
The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early stage drug discovery is molecular genera...
Drug Design Drug Discovery Molecular Structure Neural Networks, Computer Algorithms
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Neural Message Passing for NMR Chemical Shift Prediction.

Journal of chemical information and modeling Apr 13, 2020
Fast and accurate prediction of NMR spectra enables automatic structure validation and elucidation of molecules on a large scale. In this Article, we propose an improved method of learning from an NMR database to predict the chemical shifts of NMR-ac...
Magnetic Resonance Spectroscopy Magnetic Resonance Imaging Molecular Structure Neural Networks, Computer Databases, Factual
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Identification of herbal categories active in pain disorder subtypes by machine learning help reveal novel molecular mechanisms of algesia.

Pharmacological research Apr 8, 2020
Chronic pain is highly prevalent and poorly controlled, of which the accurate underlying mechanisms need be further elucidated. Herbal drugs have been widely used for controlling various pain disorders. The systematic integration of pain herbal data ...
Chronic Pain Pharmacopoeias as Topic Systems Biology Plant Preparations Databases, Factual Signal Transduction Molecular Structure Pain Threshold Humans Animals Analgesics Structure-Activity Relationship Systems Integration Machine Learning Protein Interaction Maps Molecular Targeted Therapy
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Big data and artificial intelligence discover novel drugs targeting proteins without 3D structure and overcome the undruggable targets.

Stroke and vascular neurology Mar 29, 2020
The discovery of targeted drugs heavily relies on three-dimensional (3D) structures of target proteins. When the 3D structure of a protein target is unknown, it is very difficult to design its corresponding targeted drugs. Although the 3D structures ...
Big Data Proteins Databases, Protein Computer-Aided Design Drug Design Drug Discovery Data Mining Ligands Molecular Targeted Therapy Structure-Activity Relationship Molecular Structure Pharmaceutical Preparations Humans Artificial Intelligence Animals Protein Conformation
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PTML Model of ChEMBL Compounds Assays for Vitamin Derivatives.

ACS combinatorial science Feb 13, 2020
Determining the biological activity of vitamin derivatives is needed given that organic synthesis of analogs of vitamins is an active field of interest for medicinal chemistry, pharmaceuticals, and food additives. Accordingly, scientists from differe...
Molecular Structure Bayes Theorem Combinatorial Chemistry Techniques Machine Learning Vitamins Databases, Factual Models, Statistical
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A deep learning approach for the blind logP prediction in SAMPL6 challenge.

Journal of computer-aided molecular design Jan 30, 2020
Water octanol partition coefficient serves as a measure for the lipophilicity of a molecule and is important in the field of drug discovery. A novel method for computational prediction of logarithm of partition coefficient (logP) has been developed u...
Models, Chemical Solubility Thermodynamics Octanols Deep Learning Water Molecular Structure Machine Learning Drug Discovery
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Design of (quinolin-4-ylthio)carboxylic acids as new Escherichia coli DNA gyrase B inhibitors: machine learning studies, molecular docking, synthesis and biological testing.

Computational biology and chemistry Jan 24, 2020
Spread of multidrug-resistant Escherichia coli clinical isolates is a main problem in the treatment of infectious diseases. Therefore, the modern scientific approaches in decision this problem require not only a prevention strategy, but also the deve...
Drug Design Microbial Sensitivity Tests Computational Biology Machine Learning Anti-Bacterial Agents Quinolines Escherichia coli Molecular Docking Simulation DNA Gyrase Molecular Structure Topoisomerase II Inhibitors Quantitative Structure-Activity Relationship
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Deep Learning to Generate Chemical Property Libraries and Candidate Molecules for Small Molecule Identification in Complex Samples.

Analytical chemistry Jan 6, 2020
Comprehensive and unambiguous identification of small molecules in complex samples will revolutionize our understanding of the role of metabolites in biological systems. Existing and emerging technologies have enabled measurement of chemical properti...
Metabolomics Computer Simulation Deep Learning Molecular Structure Small Molecule Libraries
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Synthesis and in vitro activity of asymmetric indole-based bisamidine compounds against Gram-positive and Gram-negative pathogens.

Bioorganic & medicinal chemistry letters Dec 13, 2019
A series of new asymmetric bisamidine was designed, synthesized, and tested for their in-vitro antibacterial activity using a range of Gram-positive and Gram-negative pathogens. Most compounds demonstrated powerful antibacterial activity, and interes...
Molecular Structure Pseudomonas aeruginosa Escherichia coli Citrobacter freundii Anti-Bacterial Agents Indoles Furans Microbial Sensitivity Tests Klebsiella Dose-Response Relationship, Drug Structure-Activity Relationship
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