AIMC Topic: Drug Design

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Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR.

Nature reviews. Drug discovery Dec 8, 2023
Quantitative structure-activity relationship (QSAR) modelling, an approach that was introduced 60 years ago, is widely used in computer-aided drug design. In recent years, progress in artificial intelligence techniques, such as deep learning, the rap...
Drug Design Drug Discovery Humans Artificial Intelligence Quantitative Structure-Activity Relationship Computing Methodologies Deep Learning Quantum Theory
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Advances in Drug Design and Development for Human Therapeutics Using Artificial Intelligence-II.

Biomolecules Dec 2, 2023
Building on our 2021-2022 Special Issue, "Advances in Drug Design and Development for Human Therapeutics Using Artificial Intelligence [...].
Humans Artificial Intelligence Drug Design
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Drug discovery: In silico dry data can bypass biological wet data?

British journal of pharmacology Nov 14, 2023
The recent and extraordinary increase in computer power, along with the availability of efficient algorithms based on artificial intelligence, has prompted a large number of inexperienced scientists to challenge the complex and yet competitive world ...
Drug Discovery Computer-Aided Design Drug Design Artificial Intelligence
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Exploring the potential of machine learning to design antidiabetic molecules: a comprehensive study with experimental validation.

Journal of biomolecular structure & dynamics Nov 8, 2023
Recent advances in hardware and software algorithms have led to the rise of data-driven approaches for designing therapeutic modalities. One of the major causes of human mortality is diabetes. Thus, there is a tremendous opportunity for research into...
Algorithms Reproducibility of Results Molecular Docking Simulation Enzyme Inhibitors Hypoglycemic Agents Humans Quantitative Structure-Activity Relationship Small Molecule Libraries alpha-Amylases Drug Design Molecular Dynamics Simulation Thermodynamics Machine Learning
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Deep Generative Models in Drug Molecule Generation.

Journal of chemical information and modeling Nov 7, 2023
The discovery of new drugs has important implications for human health. Traditional methods for drug discovery rely on experiments to optimize the structure of lead molecules, which are time-consuming and high-cost. Recently, artificial intelligence ...
Drug Discovery Benchmarking Databases, Factual Drug Design Humans Artificial Intelligence
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Generation of focused drug molecule library using recurrent neural network.

Journal of molecular modeling Nov 6, 2023
CONTEXT: With the wide application of deep learning in drug research and development, de novo molecular design methods based on recurrent neural network (RNN) have strong advantages in drug molecule generation. The RNN model can be used to learn the ...
Molecular Docking Simulation Drug Design Neural Networks, Computer SARS-CoV-2 Molecular Dynamics Simulation
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Artificial intelligence: Machine learning approach for screening large database and drug discovery.

Antiviral research Nov 5, 2023
Recent research in drug discovery dealing with many faces difficulties, including development of new drugs during disease outbreak and drug resistance due to rapidly accumulating mutations. Virtual screening is the most widely used method in computer...
Drug Design Drug Discovery Algorithms Databases, Factual Artificial Intelligence Machine Learning
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Extracting medicinal chemistry intuition via preference machine learning.

Nature communications Oct 31, 2023
The lead optimization process in drug discovery campaigns is an arduous endeavour where the input of many medicinal chemists is weighed in order to reach a desired molecular property profile. Building the expertise to successfully drive such projects...
Drug Discovery Chemistry, Pharmaceutical Intuition Machine Learning Artificial Intelligence Drug Design
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Integrated Molecular Modeling and Machine Learning for Drug Design.

Journal of chemical theory and computation Oct 26, 2023
Modern therapeutic development often involves several stages that are interconnected, and multiple iterations are usually required to bring a new drug to the market. Computational approaches have increasingly become an indispensable part of helping r...
Drug Design Machine Learning Proteins Retrospective Studies Ligands Molecular Docking Simulation
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Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets.

Journal of chemical information and modeling Oct 26, 2023
Small-molecule conformer generation (SMCG) is an extremely important task in both ligand- and structure-based computer-aided drug design, especially during the hit discovery phase. Recently, a multitude of artificial intelligence (AI) models tailored...
Drug Design Ligands Models, Molecular Molecular Conformation Artificial Intelligence
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