AIMC Topic: Drug Design

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CADD, AI and ML in drug discovery: A comprehensive review.

European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences Nov 5, 2022
Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest because of its potential to expedite and lower the cost of the drug development process. Drug discovery research is expensive and time-consuming, and it frequentl...
Artificial Intelligence Machine Learning Drug Design Drug Discovery
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Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search.

Journal of chemical information and modeling Nov 5, 2022
Designing highly selective molecules for a drug target protein is a challenging task in drug discovery. This task can be regarded as a multiobjective problem that simultaneously satisfies criteria for various objectives, such as selectivity for a tar...
Artificial Intelligence Drug Design Monte Carlo Method Tyrosine
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Application of Computational Biology and Artificial Intelligence in Drug Design.

International journal of molecular sciences Nov 5, 2022
Traditional drug design requires a great amount of research time and developmental expense. Booming computational approaches, including computational biology, computer-aided drug design, and artificial intelligence, have the potential to expedite the...
Artificial Intelligence Computer-Aided Design Drug Design Drug Discovery Computational Biology
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Training recurrent neural networks as generative neural networks for molecular structures: how does it impact drug discovery?

Expert opinion on drug discovery Oct 17, 2022
INTRODUCTION: Deep learning approaches have become popular in recent years in de novo drug design. Generative models for molecule generation and optimization have shown promising results. Molecules trained on different chemical data could regenerate ...
Humans Neural Networks, Computer Drug Design Drug Discovery Molecular Structure
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De novo design of anti-tuberculosis agents using a structure-based deep learning method.

Journal of molecular graphics & modelling Oct 13, 2022
Mycobacterium tuberculosis (Mtb) is a pathogen of major concern due to its ability to withstand both first- and second-line antibiotics, leading to drug resistance. Thus, there is a critical need for identification of novel anti-tuberculosis agents t...
Drug Design Deep Learning Antitubercular Agents Mycobacterium tuberculosis Chorismate Mutase
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Adversarial deep evolutionary learning for drug design.

Bio Systems Oct 11, 2022
The design of a new therapeutic agent is a time-consuming and expensive process. The rise of machine intelligence provides a grand opportunity of expeditiously discovering novel drug candidates through smart search in the vast molecular structural sp...
Neural Networks, Computer Artificial Intelligence Machine Learning Learning Drug Design
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Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models.

Journal of chemical information and modeling Oct 11, 2022
Machine learning provides effective computational tools for exploring the chemical space via deep generative models. Here, we propose a new reinforcement learning scheme to fine-tune graph-based deep generative models for molecular design tasks. We ...
Machine Learning Drug Design
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Drug-target binding affinity prediction method based on a deep graph neural network.

Mathematical biosciences and engineering : MBE Sep 30, 2022
The development of new drugs is a long and costly process, Computer-aided drug design reduces development costs while computationally shortening the new drug development cycle, in which DTA (Drug-Target binding Affinity) prediction is a key step to s...
Neural Networks, Computer Drug Design Drug Development Proteins
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Developing Role for Artificial Intelligence in Drug Discovery in Drug Design, Development, and Safety Assessment.

Chemical research in toxicology Sep 30, 2022
Artificial intelligence (AI) is a rapidly growing discipline in the field of chemical toxicology. Herein, we provide a broad overview of research presented at the Fall 2022 American Chemical Society meeting, highlighting how AI is being applied acros...
Artificial Intelligence Drug Design Drug Discovery
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Deep learning methods for molecular representation and property prediction.

Drug discovery today Sep 24, 2022
With advances in artificial intelligence (AI) methods, computer-aided drug design (CADD) has developed rapidly in recent years. Effective molecular representation and accurate property prediction are crucial tasks in CADD workflows. In this review, w...
Artificial Intelligence Drug Design Deep Learning
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