AIMC Topic: Chemistry, Pharmaceutical

Clear Filters Showing 61 to 70 of 133 articles

Digital Pharmaceutical Sciences.

AAPS PharmSciTech Jul 26, 2020
Artificial intelligence (AI) and machine learning, in particular, have gained significant interest in many fields, including pharmaceutical sciences. The enormous growth of data from several sources, the recent advances in various analytical tools, a...
Neural Networks, Computer Algorithms Drug Design Chemistry, Pharmaceutical Artificial Intelligence Machine Learning
View on PubMed DOI

Chemists: AI Is Here; Unite To Get the Benefits.

Journal of medicinal chemistry Jun 11, 2020
The latest developments in artificial intelligence (AI) have arrived into an existing state of creative tension between computational and medicinal chemists. At their most productive, medicinal and computational chemists have made significant progres...
Computational Chemistry Chemistry, Pharmaceutical Cooperative Behavior Drug Discovery Quantitative Structure-Activity Relationship Humans Artificial Intelligence
View on PubMed DOI

Practical Applications of Deep Learning To Impute Heterogeneous Drug Discovery Data.

Journal of chemical information and modeling Jun 10, 2020
Contemporary deep learning approaches still struggle to bring a useful improvement in the field of drug discovery because of the challenges of sparse, noisy, and heterogeneous data that are typically encountered in this context. We use a state-of-the...
Quantitative Structure-Activity Relationship Chemistry, Pharmaceutical Drug Discovery Deep Learning
View on PubMed DOI

Medicinal Chemists versus Machines Challenge: What Will It Take to Adopt and Advance Artificial Intelligence for Drug Discovery?

Journal of chemical information and modeling May 29, 2020
The field of artificial intelligence (AI) for generative chemistry is reaching the maturity stage, shifting the focus from the novelty of the algorithms to the quality of the generated molecules. To ensure continued evolution of AI technologies, we p...
Chemistry, Pharmaceutical Humans Artificial Intelligence Algorithms Drug Discovery
View on PubMed DOI

The message passing neural networks for chemical property prediction on SMILES.

Methods (San Diego, Calif.) May 21, 2020
Drug metabolism is determined by the biochemical and physiological properties of the drug molecule. To improve the performance of a drug property prediction model, it is important to extract complex molecular dynamics from limited data. Recent machin...
Chemistry, Pharmaceutical Cheminformatics Forecasting Pharmacology, Clinical Humans Deep Learning
View on PubMed DOI

Transfer Learning: Making Retrosynthetic Predictions Based on a Small Chemical Reaction Dataset Scale to a New Level.

Molecules (Basel, Switzerland) May 19, 2020
Effective computational prediction of complex or novel molecule syntheses can greatly help organic and medicinal chemistry. Retrosynthetic analysis is a method employed by chemists to predict synthetic routes to target compounds. The target compounds...
Artificial Intelligence Computational Chemistry Chemistry, Pharmaceutical Machine Learning Algorithms Humans Chemistry Techniques, Synthetic Datasets as Topic
View on PubMed DOI

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 Organic Chemicals Models, Molecular Chemistry, Pharmaceutical Molecular Structure Cheminformatics Quantitative Structure-Activity Relationship
View on PubMed DOI

Improvement in ADMET Prediction with Multitask Deep Featurization.

Journal of medicinal chemistry May 12, 2020
The absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties of drug candidates are important for their efficacy and safety as therapeutics. Predicting ADMET properties has therefore been of great interest to the computation...
Animals Deep Learning Humans Datasets as Topic Chemistry, Pharmaceutical Computational Chemistry Organic Chemicals Supervised Machine Learning
View on PubMed DOI

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.

Journal of medicinal chemistry Apr 14, 2020
Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there are at least a few reports of companies employing synthetic planning into their overall appr...
Chemistry Techniques, Synthetic Chemical Industry Pharmaceutical Research Machine Learning Models, Chemical Drug Discovery Chemistry, Pharmaceutical
View on PubMed DOI

An Artificial Intelligence Approach to Proactively Inspire Drug Discovery with Recommendations.

Journal of medicinal chemistry Mar 30, 2020
Artificial intelligence (AI) is becoming established in drug discovery. For example, many in the industry are applying machine learning approaches to target discovery or to optimize compound synthesis. While our organization is certainly applying the...
Electronic Mail Pharmaceutical Research Databases, Chemical Chemistry, Pharmaceutical Humans Artificial Intelligence Surveys and Questionnaires Research Personnel Drug Discovery
View on PubMed DOI
Popular Topics
Recent Journals