AIMC Topic: Drug Design

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GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design.

Journal of chemical information and modeling Aug 9, 2023
This study introduces a new de novo design algorithm called that combines the capabilities of a deep-learning algorithm for automated drug-like analogue design, called , with a genetic algorithm for generating molecules with desired target-oriented ...
Humans COVID-19 Algorithms Drug Design Deep Learning
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Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation.

Journal of computer-aided molecular design Aug 8, 2023
Generative approaches to molecular design are an area of intense study in recent years as a method to generate new pharmaceuticals with desired properties. Often though, these types of efforts are constrained by limited experimental activity data, re...
Machine Learning Computer Simulation Drug Design Drug Discovery Deep Learning Bayes Theorem
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Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case Study.

Journal of chemical information and modeling Aug 7, 2023
Computer-aided drug design (CADD), especially artificial intelligence-driven drug design (AIDD), is increasingly used in drug discovery. In this paper, a novel and efficient workflow for hit identification was developed within the drug discovery pla...
Artificial Intelligence Drug Design Drug Discovery Computational Chemistry
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How can artificial intelligence be utilized for de novo drug design against COVID-19 (SARS-CoV-2)?

Expert opinion on drug discovery Jul 17, 2023
Humans Artificial Intelligence Machine Learning COVID-19 SARS-CoV-2 Drug Design
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AiKPro: deep learning model for kinome-wide bioactivity profiling using structure-based sequence alignments and molecular 3D conformer ensemble descriptors.

Scientific reports Jun 24, 2023
The discovery of selective and potent kinase inhibitors is crucial for the treatment of various diseases, but the process is challenging due to the high structural similarity among kinases. Efficient kinome-wide bioactivity profiling is essential for...
Drug Design Deep Learning Ligands Protein Kinase Inhibitors Sequence Alignment Eye, Artificial
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Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES.

Journal of computer-aided molecular design Jun 17, 2023
Using generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties. By employing a multi-objective scoring function, thousands of high-scoring molecules can be generated, making th...
Neural Networks, Computer Reproducibility of Results Drug Design Drug Discovery
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The promise of explainable deep learning for omics data analysis: Adding new discovery tools to AI.

New biotechnology Jun 15, 2023
Deep learning has already revolutionised the way a wide range of data is processed in many areas of daily life. The ability to learn abstractions and relationships from heterogeneous data has provided impressively accurate prediction and classificati...
Artificial Intelligence Drug Design Deep Learning
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A Simple Way to Incorporate Target Structural Information in Molecular Generative Models.

Journal of chemical information and modeling Jun 15, 2023
Deep learning generative models are now being applied in various fields including drug discovery. In this work, we propose a novel approach to include target 3D structural information in molecular generative models for structure-based drug design. Th...
Neural Networks, Computer Drug Design Drug Discovery Proteins Models, Molecular
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Structure-Based Drug Discovery with Deep Learning.

Chembiochem : a European journal of chemical biology Jun 13, 2023
Artificial intelligence (AI) in the form of deep learning has promise for drug discovery and chemical biology, for example, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules de novo. While most of th...
Artificial Intelligence Drug Design Drug Discovery Deep Learning Kinetics
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Artificial Intelligence for Computer-Aided Drug Discovery.

Drug research Jun 5, 2023
The continuous implementation of Artificial Intelligence (AI) in multiple scientific domains and the rapid advancement in computer software and hardware, along with other parameters, have rapidly fuelled this development. The technology can contribut...
Artificial Intelligence Software Computers Drug Design Drug Discovery
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