AIMC Topic: Drug Design

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Feature Reduction for Molecular Similarity Searching Based on Autoencoder Deep Learning.

Biomolecules Mar 27, 2022
The concept of molecular similarity has been commonly used in rational drug design, where structurally similar molecules are examined in molecular databases to retrieve functionally similar molecules. The most used conventional similarity methods use...
Databases, Chemical Drug Design Deep Learning
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Affinity prediction using deep learning based on SMILES input for D3R grand challenge 4.

Journal of computer-aided molecular design Mar 22, 2022
Modern molecular docking comprises the prediction of pose and affinity. Prediction of docking poses is required for affinity prediction when three-dimensional coordinates of the ligand have not been provided. However, a large number of feature engine...
Drug Design Deep Learning Protein Binding Humans Molecular Docking Simulation Binding Sites Thermodynamics Ligands Proteins Protein Conformation Databases, Protein
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Artificial Intelligence Technologies for COVID-19 De Novo Drug Design.

International journal of molecular sciences Mar 17, 2022
The recent covid crisis has provided important lessons for academia and industry regarding digital reorganization. Among the fascinating lessons from these times is the huge potential of data analytics and artificial intelligence. The crisis exponent...
COVID-19 Drug Treatment Small Molecule Libraries Ligands High-Throughput Nucleotide Sequencing Drug Discovery Antiviral Agents Structure-Activity Relationship Drug Evaluation, Preclinical SARS-CoV-2 Drug Design Artificial Intelligence COVID-19 Humans
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Generative machine learning for de novo drug discovery: A systematic review.

Computers in biology and medicine Mar 13, 2022
Recent research on artificial intelligence indicates that machine learning algorithms can auto-generate novel drug-like molecules. Generative models have revolutionized de novo drug discovery, rendering the explorative process more efficient. Several...
Artificial Intelligence Machine Learning Neural Networks, Computer Drug Discovery Drug Design
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Artificial Intelligent Deep Learning Molecular Generative Modeling of Scaffold-Focused and Cannabinoid CB2 Target-Specific Small-Molecule Sublibraries.

Cells Mar 7, 2022
Design and generation of high-quality target- and scaffold-specific small molecules is an important strategy for the discovery of unique and potent bioactive drug molecules. To achieve this goal, authors have developed the deep-learning molecule gene...
Neural Networks, Computer Deep Learning Cannabinoids Small Molecule Libraries Artificial Intelligence Drug Design
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Unsupervised Learning in Drug Design from Self-Organization to Deep Chemistry.

International journal of molecular sciences Mar 3, 2022
The availability of computers has brought novel prospects in drug design. Neural networks (NN) were an early tool that cheminformatics tested for converting data into drugs. However, the initial interest faded for almost two decades. The recent succe...
Neural Networks, Computer Cheminformatics Algorithms Humans Drug Design Unsupervised Machine Learning
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Machine Learning Approaches for Metalloproteins.

Molecules (Basel, Switzerland) Feb 14, 2022
Metalloproteins are a family of proteins characterized by metal ion binding, whereby the presence of these ions confers key catalytic and ligand-binding properties. Due to their ubiquity among biological systems, researchers have made immense efforts...
Protein Stability Machine Learning Proteolysis Drug Design Binding Sites Metalloproteins Models, Molecular Protein Binding Amino Acid Sequence Structure-Activity Relationship
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Deep Learning in Drug Design: Protein-Ligand Binding Affinity Prediction.

IEEE/ACM transactions on computational biology and bioinformatics Feb 3, 2022
Computational drug design relies on the calculation of binding strength between two biological counterparts especially a chemical compound, i.e., a ligand, and a protein. Predicting the affinity of protein-ligand binding with reasonable accuracy is c...
Molecular Docking Simulation Drug Design Ligands Deep Learning Protein Binding
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AI in 3D compound design.

Current opinion in structural biology Jan 31, 2022
The success of Artificial Intelligence (AI) across a wide range of domains has fuelled significant interest in its application to designing novel compounds and screening compounds against a specific target. However, many existing AI methods either do...
Drug Design Ligands Artificial Intelligence Drug Discovery Machine Learning
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Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence.

Journal of chemical information and modeling Jan 26, 2022
In silico models based on Deep Neural Networks (DNNs) are promising for predicting activities and properties of new molecules. Unfortunately, their inherent black-box character hinders our understanding, as to which structural features are important ...
Drug Design Structure-Activity Relationship Neural Networks, Computer Artificial Intelligence Computer Simulation
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