AIMC Topic: Drug Discovery

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Deep Learning in Drug Discovery and Medicine; Scratching the Surface.

Molecules (Basel, Switzerland) Sep 18, 2018
The practice of medicine is ever evolving. Diagnosing disease, which is often the first step in a cure, has seen a sea change from the discerning hands of the neighborhood physician to the use of sophisticated machines to use of information gleaned f...
Deep Learning Drug Repositioning Drug Design Drug Discovery Neural Networks, Computer Artificial Intelligence Precision Medicine Point-of-Care Systems
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Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.

Journal of chemical information and modeling Sep 10, 2018
The versatility of similarity searching and quantitative structure-activity relationships to model the activity of compound sets within given bioactivity ranges (i.e., interpolation) is well established. However, their relative performance in the com...
Drug Discovery Drug Evaluation, Preclinical Quantitative Structure-Activity Relationship Machine Learning Algorithms
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Machine Learning for Drug-Target Interaction Prediction.

Molecules (Basel, Switzerland) Aug 31, 2018
Identifying drug-target interactions will greatly narrow down the scope of search of candidate medications, and thus can serve as the vital first step in drug discovery. Considering that in vitro experiments are extremely costly and time-consuming, h...
Databases as Topic Drug Discovery Drug Interactions Humans Algorithms Machine Learning Drug Delivery Systems
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Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery.

Journal of chemical information and modeling Aug 28, 2018
The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, method comparison is difficult because of various flaws of the currently employed evaluation metrics. We...
Models, Molecular Software Drug Discovery Deep Learning Databases, Factual Computer Simulation
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Prototype-Based Compound Discovery Using Deep Generative Models.

Molecular pharmaceutics Aug 16, 2018
Designing a new drug is a lengthy and expensive process. As the space of potential molecules is very large ( Polishchuk , P. G. ; Madzhidov , T. I. ; Varnek , A. Estimation of the size of drug-like chemical space based on GDB-17 data . J. Comput.-Aid...
Drug Discovery Isoniazid Deep Learning Quantitative Structure-Activity Relationship
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Machine Learning in Drug Discovery.

Journal of chemical information and modeling Aug 15, 2018
Computer Simulation Drug Discovery Structure-Activity Relationship Molecular Structure Neural Networks, Computer Machine Learning Humans
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Toxic Colors: The Use of Deep Learning for Predicting Toxicity of Compounds Merely from Their Graphic Images.

Journal of chemical information and modeling Aug 15, 2018
The majority of computational methods for predicting toxicity of chemicals are typically based on "nonmechanistic" cheminformatics solutions, relying on an arsenal of QSAR descriptors, often vaguely associated with chemical structures, and typically ...
Databases, Pharmaceutical Small Molecule Libraries Computer Graphics Models, Chemical Pharmaceutical Preparations Models, Biological Drug-Related Side Effects and Adverse Reactions Drug Discovery Deep Learning Humans Algorithms
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Artificial intelligence in drug discovery.

Future medicinal chemistry Aug 13, 2018
Computer-Aided Design Drug Design Machine Learning Humans Drug Discovery Animals Artificial Intelligence Quantitative Structure-Activity Relationship
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Drug Repurposing Using Deep Embeddings of Gene Expression Profiles.

Molecular pharmaceutics Aug 7, 2018
Computational drug repositioning requires assessment of the functional similarities among compounds. Here, we report a new method for measuring compound functional similarity based on gene expression data. This approach takes advantage of deep neural...
Neural Networks, Computer Computational Biology Algorithms Drug Repositioning Drug Discovery
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How far have we come with contextual data integration in drug discovery?

Expert opinion on drug discovery Jul 30, 2018
Humans Algorithms Artificial Intelligence Drug Discovery
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