AIMC Topic: Drug Discovery

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Identification of lead anti-human cytomegalovirus compounds targeting MAP4K4 via machine learning analysis of kinase inhibitor screening data.

PloS one Jul 26, 2018
Chemogenomic approaches involving highly annotated compound sets and cell based high throughput screening are emerging as a means to identify novel drug targets. We have previously screened a collection of highly characterized kinase inhibitors (Khan...
Protein Serine-Threonine Kinases Drug Discovery RNA, Small Interfering Cytomegalovirus Antiviral Agents Virus Replication Protein Kinase Inhibitors Humans Cell Line Intracellular Signaling Peptides and Proteins Cytomegalovirus Infections Machine Learning
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Artificial intelligence in drug design.

Science China. Life sciences Jul 18, 2018
Thanks to the fast improvement of the computing power and the rapid development of the computational chemistry and biology, the computer-aided drug design techniques have been successfully applied in almost every stage of the drug discovery and devel...
Computational Biology Structure-Activity Relationship Pharmacokinetics Pharmaceutical Preparations Computer-Aided Design Drug Design Artificial Intelligence Humans Drug Discovery Computer Simulation
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Network-Based Drug Discovery: Coupling Network Pharmacology with Phenotypic Screening for Neuronal Excitability.

Journal of molecular biology Jul 18, 2018
Diseases such as chronic pain with complex etiologies are unlikely to respond to single, target-specific therapeutics but rather require intervention at multiple points within a perturbed disease system. Such approaches are being enabled by the rise ...
Humans Cell Culture Techniques High-Throughput Screening Assays Neural Networks, Computer Computational Biology ROC Curve Drug Discovery Neurons
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A Machine Learning Approach for Predicting HIV Reverse Transcriptase Mutation Susceptibility of Biologically Active Compounds.

Journal of chemical information and modeling Jul 17, 2018
HIV resistance emerging against antiretroviral drugs represents a great threat to the continued prolongation of the lifespans of HIV-infected patients. Therefore, methods capable of predicting resistance susceptibility in the development of compounds...
Drug Resistance, Viral HIV Reverse Transcriptase Point Mutation HIV-1 Reverse Transcriptase Inhibitors Machine Learning Drug Discovery Bayes Theorem HIV Infections Humans Models, Biological
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Classification of thyroid hormone receptor agonists and antagonists using statistical learning approaches.

Molecular diversity Jul 16, 2018
In silico models are presented for modeling and predicting thyroid hormone receptor (TR) agonists and antagonists. A data set consisting of 258 compounds is used in the present work. The C4.5, random forest (RF) and support vector machine (SVM) stati...
Quantitative Structure-Activity Relationship Receptors, Thyroid Hormone Algorithms Support Vector Machine Ligands Drug Discovery
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Convolutional neural network scoring and minimization in the D3R 2017 community challenge.

Journal of computer-aided molecular design Jul 10, 2018
We assess the ability of our convolutional neural network (CNN)-based scoring functions to perform several common tasks in the domain of drug discovery. These include correctly identifying ligand poses near and far from the true binding mode when giv...
Cathepsins Protein Conformation Binding Sites Drug Discovery Protein Binding Structure-Activity Relationship Ligands Databases, Protein Neural Networks, Computer Algorithms Molecular Docking Simulation
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Geometric Deep Learning Autonomously Learns Chemical Features That Outperform Those Engineered by Domain Experts.

Molecular pharmaceutics Jul 7, 2018
Artificial Intelligence has advanced at an unprecedented pace, backing recent breakthroughs in natural language processing, speech recognition, and computer vision: domains where the data is euclidean in nature. More recently, considerable progress h...
Algorithms Drug Discovery Deep Learning Artificial Intelligence Neural Networks, Computer Machine Learning
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Data analytics and deep learning in medicinal chemistry.

Future medicinal chemistry Jul 3, 2018
Humans Drug Discovery Chemistry, Pharmaceutical Deep Learning Data Mining
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Artificial intelligence in pharmaceutical research and development.

Future medicinal chemistry Jul 3, 2018
Humans Artificial Intelligence Quantitative Structure-Activity Relationship Pharmaceutical Research Drug Discovery Drug Development
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PAIN(S) relievers for medicinal chemists: how computational methods can assist in hit evaluation.

Future medicinal chemistry Jun 29, 2018
Humans High-Throughput Screening Assays Machine Learning Small Molecule Libraries Models, Statistical Drug Discovery Drug Evaluation, Preclinical
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