AIMC Topic: Drug Design

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AlphaFold, allosteric, and orthosteric drug discovery: Ways forward.

Drug discovery today Mar 11, 2023
Drug discovery is arguably a highly challenging and significant interdisciplinary aim. The stunning success of the artificial intelligence-powered AlphaFold, whose latest version is buttressed by an innovative machine-learning approach that integrate...
Allosteric Regulation Drug Discovery Drug Design Allosteric Site Proteins Artificial Intelligence
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How can machine learning and multiscale modeling benefit ocular drug development?

Advanced drug delivery reviews Mar 10, 2023
The eyes possess sophisticated physiological structures, diverse disease targets, limited drug delivery space, distinctive barriers, and complicated biomechanical processes, requiring a more in-depth understanding of the interactions between drug del...
Humans Machine Learning Models, Theoretical Pharmaceutical Preparations Drug Design Computer Simulation
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On the Best Way to Cluster NCI-60 Molecules.

Biomolecules Mar 8, 2023
Machine learning-based models have been widely used in the early drug-design pipeline. To validate these models, cross-validation strategies have been employed, including those using clustering of molecules in terms of their chemical structures. Howe...
Drug Design United States Algorithms Machine Learning National Cancer Institute (U.S.) Cluster Analysis
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Structure-based drug design with geometric deep learning.

Current opinion in structural biology Feb 24, 2023
Structure-based drug design uses three-dimensional geometric information of macromolecules, such as proteins or nucleic acids, to identify suitable ligands. Geometric deep learning, an emerging concept of neural-network-based machine learning, has be...
Machine Learning Drug Design Neural Networks, Computer Deep Learning Drug Discovery Ligands
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Artificial intelligence in multi-objective drug design.

Current opinion in structural biology Feb 10, 2023
The factors determining a drug's success are manifold, making de novo drug design an inherently multi-objective optimisation (MOO) problem. With the advent of machine learning and optimisation methods, the field of multi-objective compound design has...
Artificial Intelligence Drug Design Machine Learning
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New avenues in artificial-intelligence-assisted drug discovery.

Drug discovery today Feb 2, 2023
Over the past decade, the amount of biomedical data available has grown at unprecedented rates. Increased automation technology and larger data volumes have encouraged the use of machine learning (ML) or artificial intelligence (AI) techniques for mi...
Intelligence Drug Discovery Artificial Intelligence Drug Design Machine Learning
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Chemistry42: An AI-Driven Platform for Molecular Design and Optimization.

Journal of chemical information and modeling Feb 2, 2023
Chemistry42 is a software platform for small molecule design and optimization that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methodologies. Chemistry42 efficiently generates novel molecular structu...
Drug Discovery Drug Design Software Artificial Intelligence
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Deep Learning-Based Bioactive Therapeutic Peptide Generation and Screening.

Journal of chemical information and modeling Feb 1, 2023
Many bioactive peptides demonstrated therapeutic effects over complicated diseases, such as antiviral, antibacterial, anticancer, . It is possible to generate a large number of potentially bioactive peptides using deep learning in a manner analogous ...
Drug Design Deep Learning Peptides Artificial Intelligence SARS-CoV-2 COVID-19 Humans
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Artificial Intelligence and Machine Learning Technology Driven Modern Drug Discovery and Development.

International journal of molecular sciences Jan 19, 2023
The discovery and advances of medicines may be considered as the ultimate relevant translational science effort that adds to human invulnerability and happiness. But advancing a fresh medication is a quite convoluted, costly, and protracted operation...
Drug Discovery Machine Learning Neural Networks, Computer Drug Design Humans Technology Artificial Intelligence
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Recent Studies of Artificial Intelligence on In Silico Drug Distribution Prediction.

International journal of molecular sciences Jan 17, 2023
Drug distribution is an important process in pharmacokinetics because it has the potential to influence both the amount of medicine reaching the active sites and the effectiveness as well as safety of the drug. The main causes of 90% of drug failures...
Artificial Intelligence Drug Design Drug Discovery
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