AIMC Topic: Drug Design

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Comparison of multi-linear regression, particle swarm optimization artificial neural networks and genetic programming in the development of mini-tablets.

International journal of pharmaceutics Sep 15, 2018
In the present study, the preparation of pharmaceutical mini-tablets was attempted in the framework of Quality by Design (QbD) context, by comparing traditionally used multi-linear regression (MLR), with artificially-intelligence based regression tec...
Drug Design Tablets Starch Neural Networks, Computer Linear Models Lactose Excipients Calcium Phosphates Powders Drug Compounding
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Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges.

Journal of computer-aided molecular design Aug 16, 2018
Advanced mathematics, such as multiscale weighted colored subgraph and element specific persistent homology, and machine learning including deep neural networks were integrated to construct mathematical deep learning models for pose and binding affin...
Ligands Crystallography, X-Ray Protein Conformation Databases, Protein Protein Kinases Cathepsins Receptors, Cytoplasmic and Nuclear Binding Sites Thermodynamics Molecular Docking Simulation Computer-Aided Design Drug Design Deep Learning Protein Binding
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Artificial intelligence in drug discovery.

Future medicinal chemistry Aug 13, 2018
Humans Artificial Intelligence Quantitative Structure-Activity Relationship Computer-Aided Design Machine Learning Drug Design Animals Drug Discovery
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AI-generated in silico data in patent applications.

Drug discovery today Aug 3, 2018
Patents as Topic Humans Artificial Intelligence Computer Simulation Computer-Aided Design Drug Design
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Conditional Molecular Design with Deep Generative Models.

Journal of chemical information and modeling Jul 27, 2018
Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design method th...
Computer Simulation Machine Learning Drug Design Models, Molecular
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Deep reinforcement learning for de novo drug design.

Science advances Jul 25, 2018
We have devised and implemented a novel computational strategy for de novo design of molecules with desired properties termed ReLeaSE (Reinforcement Learning for Structural Evolution). On the basis of deep and reinforcement learning (RL) approaches, ...
Neural Networks, Computer Drug Design Deep Learning Quantitative Structure-Activity Relationship Small Molecule Libraries Models, Molecular Janus Kinase 2
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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...
Structure-Activity Relationship Humans Pharmaceutical Preparations Artificial Intelligence Drug Design Computer Simulation Pharmacokinetics Computer-Aided Design Drug Discovery Computational Biology
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Machine-Learning-Based Prediction of Cell-Penetrating Peptides and Their Uptake Efficiency with Improved Accuracy.

Journal of proteome research Jul 2, 2018
Cell-penetrating peptides (CPPs) can enter cells as a variety of biologically active conjugates and have various biomedical applications. To offset the cost and effort of designing novel CPPs in laboratories, computational methods are necessitated to...
Cell-Penetrating Peptides Models, Theoretical Support Vector Machine Amino Acids Drug Design Computational Biology Humans Machine Learning Animals
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A meta-learning framework using representation learning to predict drug-drug interaction.

Journal of biomedical informatics Jun 26, 2018
MOTIVATION: Predicting Drug-Drug Interaction (DDI) has become a crucial step in the drug discovery and development process, owing to the rise in the number of drugs co-administered with other drugs. Consequently, the usage of computational methods fo...
Technology, Pharmaceutical Drug Design Supervised Machine Learning Software Predictive Value of Tests Computational Biology Drug-Related Side Effects and Adverse Reactions Algorithms Pharmaceutical Preparations Drug Development Probability Drug Interactions
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Reinforced Adversarial Neural Computer for de Novo Molecular Design.

Journal of chemical information and modeling Jun 12, 2018
In silico modeling is a crucial milestone in modern drug design and development. Although computer-aided approaches in this field are well-studied, the application of deep learning methods in this research area is at the beginning. In this work, we p...
Machine Learning Algorithms Computer-Aided Design Equipment Design Neural Networks, Computer Drug Design Drug Discovery Deep Learning
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