AIMC Topic: Drug Discovery

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Rethinking drug design in the artificial intelligence era.

Nature reviews. Drug discovery Dec 4, 2019
Artificial intelligence (AI) tools are increasingly being applied in drug discovery. While some protagonists point to vast opportunities potentially offered by such tools, others remain sceptical, waiting for a clear impact to be shown in drug discov...
Drug Design Drug Discovery Humans Artificial Intelligence
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Machine Learning Models Based on Molecular Fingerprints and an Extreme Gradient Boosting Method Lead to the Discovery of JAK2 Inhibitors.

Journal of chemical information and modeling Dec 4, 2019
Developing Janus kinase 2 (JAK2) inhibitors has become a significant focus for small-molecule drug discovery programs in recent years because the inhibition of JAK2 may be an effective approach for the treatment of myeloproliferative neoplasm. Here, ...
Machine Learning Drug Evaluation, Preclinical Janus Kinase 2 Protein Kinase Inhibitors Drug Discovery User-Computer Interface
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Artificial Intelligence (AI) in Rare Diseases: Is the Future Brighter?

Genes Nov 27, 2019
The amount of data collected and managed in (bio)medicine is ever-increasing. Thus, there is a need to rapidly and efficiently collect, analyze, and characterize all this information. Artificial intelligence (AI), with an emphasis on deep learning, h...
Drug Discovery Deep Learning Rare Diseases Clinical Trials as Topic Humans Precision Medicine
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Undersampling: case studies of flaviviral inhibitory activities.

Journal of computer-aided molecular design Nov 26, 2019
Imbalanced datasets, comprising of more inactive compounds relative to the active ones, are a common challenge in ligand-based model building workflows for drug discovery. This is particularly true for neglected tropical diseases since efforts to ide...
Humans Flaviviridae Flaviviridae Infections Drug Discovery Support Vector Machine Dengue Virus Antiviral Agents West Nile virus Zika Virus
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A Bayesian machine learning approach for drug target identification using diverse data types.

Nature communications Nov 19, 2019
Drug target identification is a crucial step in development, yet is also among the most complex. To address this, we develop BANDIT, a Bayesian machine-learning approach that integrates multiple data types to predict drug binding targets. Integrating...
Drug Repositioning Bayes Theorem Drug Discovery Antineoplastic Agents Humans Drug Delivery Systems Neoplasms Machine Learning
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Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors.

Journal of computer-aided molecular design Nov 19, 2019
Development of novel in silico methods for questing novel PgP inhibitors is crucial for the reversal of multi-drug resistance in cancer therapy. Here, we report machine learning based binary classification schemes to identify the PgP inhibitors from ...
Small Molecule Libraries Humans Solvents Machine Learning Thermodynamics Drug Discovery ATP Binding Cassette Transporter, Subfamily B, Member 1
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Nonparametric chemical descriptors for the calculation of ligand-biopolymer affinities with machine-learning scoring functions.

Journal of computer-aided molecular design Nov 14, 2019
The computational prediction of ligand-biopolymer affinities is a crucial endeavor in modern drug discovery and one that still poses major challenges. The choice of the appropriate computational method often reveals itself as a trade-off between accu...
Humans Drug Discovery Protein Binding Proteins Machine Learning Algorithms Databases, Protein Ligands
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Application of Computational Biology and Artificial Intelligence Technologies in Cancer Precision Drug Discovery.

BioMed research international Nov 11, 2019
Artificial intelligence (AI) proves to have enormous potential in many areas of healthcare including research and chemical discoveries. Using large amounts of aggregated data, the AI can discover and learn further transforming these data into "usable...
Drug Discovery Computational Biology Algorithms Precision Medicine Humans Neoplasms Artificial Intelligence
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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 Drug Design Pharmacokinetics Drug Discovery Toxicology Databases, Factual Pharmaceutical Preparations Humans Computer-Aided Design Structure-Activity Relationship Artificial Intelligence Big Data Data Mining Molecular Structure
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In-Silico Molecular Binding Prediction for Human Drug Targets Using Deep Neural Multi-Task Learning.

Genes Nov 7, 2019
In in-silico prediction for molecular binding of human genomes, promising results have been demonstrated by deep neural multi-task learning due to its strength in training tasks with imbalanced data and its ability to avoid over-fitting. Although the...
Drug Discovery Humans Molecular Docking Simulation Databases, Chemical Protein Binding Small Molecule Libraries Deep Learning
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