AIMC Topic: Molecular Structure

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Artificial intelligence and big data facilitated targeted drug discovery.

Stroke and vascular neurology Nov 7, 2019
Different kinds of biological databases publicly available nowadays provide us a goldmine of multidiscipline big data. The Cancer Genome Atlas is a cancer database including detailed information of many patients with cancer. DrugBank is a database in...
Molecular Targeted Therapy Pharmacokinetics Toxicology Drug Discovery Big Data Structure-Activity Relationship Molecular Structure Humans Pharmaceutical Preparations Artificial Intelligence Data Mining Databases, Factual Computer-Aided Design Drug Design
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LightGBM: An Effective and Scalable Algorithm for Prediction of Chemical Toxicity-Application to the Tox21 and Mutagenicity Data Sets.

Journal of chemical information and modeling Oct 9, 2019
Machine learning algorithms have attained widespread use in assessing the potential toxicities of pharmaceuticals and industrial chemicals because of their faster speed and lower cost compared to experimental bioassays. Gradient boosting is an effect...
Drug-Related Side Effects and Adverse Reactions Machine Learning Datasets as Topic Mutagens Software Reproducibility of Results Algorithms Drug Development Molecular Structure
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Graph Classification of Molecules Using Force Field Atom and Bond Types.

Molecular informatics Oct 7, 2019
Classification of the biological activities of chemical substances is important for developing new medicines efficiently. Various machine learning methods are often employed to screen large libraries of compounds and predict the activities of new sub...
Quantitative Structure-Activity Relationship Benzenesulfonates Azepines Machine Learning Molecular Structure Molecular Dynamics Simulation
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Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature.

Journal of chemical information and modeling Sep 26, 2019
Reaction classification has often been considered an important task for many different applications, and has traditionally been accomplished using hand-coded rule-based approaches. However, the availability of large collections of reactions enables d...
Machine Learning Molecular Structure Models, Chemical Databases, Chemical Chemistry, Pharmaceutical
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Toxicity Prediction Method Based on Multi-Channel Convolutional Neural Network.

Molecules (Basel, Switzerland) Sep 17, 2019
Molecular toxicity prediction is one of the key studies in drug design. In this paper, a deep learning network based on a two-dimension grid of molecules is proposed to predict toxicity. At first, the van der Waals force and hydrogen bond were calcul...
Data Interpretation, Statistical Molecular Structure Quantitative Structure-Activity Relationship Neural Networks, Computer Algorithms Deep Learning
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Deep learning enables rapid identification of potent DDR1 kinase inhibitors.

Nature biotechnology Sep 2, 2019
We have developed a deep generative model, generative tensorial reinforcement learning (GENTRL), for de novo small-molecule design. GENTRL optimizes synthetic feasibility, novelty, and biological activity. We used GENTRL to discover potent inhibitors...
Animals Deep Learning Mice Humans Enzyme Inhibitors Protein Conformation Discoidin Domain Receptor 1 Dogs Drug Evaluation, Preclinical Microsomes, Liver Rats Models, Molecular Molecular Structure
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Energy-Geometry Dependency of Molecular Structures: A Multistep Machine Learning Approach.

ACS combinatorial science Aug 21, 2019
There is growing interest in estimating quantum observables while circumventing expensive computational overhead for facile in silico materials screening. Machine learning (ML) methods are implemented to perform such calculations in shorter times. He...
Thermodynamics Small Molecule Libraries Inorganic Chemicals Quantum Theory Ions Databases, Chemical Molecular Structure Models, Chemical Machine Learning Computer Simulation Organic Chemicals
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Targeting HIV/HCV Coinfection Using a Machine Learning-Based Multiple Quantitative Structure-Activity Relationships (Multiple QSAR) Method.

International journal of molecular sciences Jul 22, 2019
Human immunodeficiency virus type-1 and hepatitis C virus (HIV/HCV) coinfection occurs when a patient is simultaneously infected with both human immunodeficiency virus type-1 (HIV-1) and hepatitis C virus (HCV), which is common today in certain popul...
Quantitative Structure-Activity Relationship Databases, Pharmaceutical Polypharmacology Hepatitis C HIV-1 Humans Molecular Conformation Machine Learning Molecular Structure Algorithms Bayes Theorem Antiviral Agents Drug Discovery Hepacivirus Protein Binding HIV Infections Models, Molecular Anti-HIV Agents
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Deep Reinforcement Learning for Multiparameter Optimization in Drug Design.

Journal of chemical information and modeling Jul 5, 2019
In medicinal chemistry programs it is key to design and make compounds that are efficacious and safe. This is a long, complex, and difficult multiparameter optimization process, often including several properties with orthogonal trends. New methods f...
Neural Networks, Computer Machine Learning Drug Design Molecular Structure Drug Discovery Models, Theoretical Models, Molecular
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Evaluating Polymer Representations via Quantifying Structure-Property Relationships.

Journal of chemical information and modeling Jul 3, 2019
Machine learning techniques are being applied in quantifying structure-property relationships for a wide variety of materials, where the properly represented materials play key roles. Although algorithms for representation learning are extensively st...
Models, Molecular Machine Learning Molecular Structure Structure-Activity Relationship Polymers
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