Drug Design

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 Models, Molecular Proteins Drug Discovery

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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 Discovery Drug Design 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 Drug Discovery Computers Drug Design Software

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DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space.

Journal of chemical information and modeling Jun 5, 2023

The discovery of novel molecules with desirable properties is a classic challenge in medicinal chemistry. With the recent advancements of machine learning, there has been a surge of drug design tools. However, few resources exist that are user-frien...

Deep Learning Drug Design Software Machine Learning

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Application of message passing neural networks for molecular property prediction.

Current opinion in structural biology May 31, 2023

Accurate molecular property prediction, as one of the classical cheminformatics topics, plays a prominent role in the fields of computer-aided drug design. For instance, property prediction models can be used to quickly screen large molecular librari...

Drug Design Neural Networks, Computer

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Design of Nurr1 Agonists Fragment-Augmented Generative Deep Learning in Low-Data Regime.

Journal of medicinal chemistry May 31, 2023

Generative neural networks trained on SMILES can design innovative bioactive molecules . These so-called chemical language models (CLMs) have typically been trained on tens of template molecules for fine-tuning. However, it is challenging to apply CL...

Neural Networks, Computer Drug Design Models, Chemical Deep Learning Ligands

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Machine learning-based drug design for identification of thymidylate kinase inhibitors as a potential anti-Mycobacterium tuberculosis.

Journal of biomolecular structure & dynamics May 26, 2023

The rise of antibiotic-resistant Mycobacterium tuberculosis (Mtb) has reduced the availability of medications for tuberculosis therapy, resulting in increased morbidity and mortality globally. Tuberculosis spreads from the lungs to other parts of the...

Nucleoside-Phosphate Kinase Humans Algorithms Machine Learning Molecular Dynamics Simulation Molecular Docking Simulation Drug Design Protein Binding Antitubercular Agents Protein Kinase Inhibitors Mycobacterium tuberculosis

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Artifical intelligence: a virtual chemist for natural product drug discovery.

Journal of biomolecular structure & dynamics May 26, 2023

Nature is full of a bundle of medicinal substances and its product perceived as a prerogative structure to collaborate with protein drug targets. The natural product's (NPs) structure heterogeneity and eccentric characteristics inspired scientists to...

Intelligence Drug Design Biological Products Drug Discovery Artificial Intelligence Machine Learning

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Magicmol: a light-weighted pipeline for drug-like molecule evolution and quick chemical space exploration.

BMC bioinformatics Apr 26, 2023

The flourishment of machine learning and deep learning methods has boosted the development of cheminformatics, especially regarding the application of drug discovery and new material exploration. Lower time and space expenses make it possible for sci...

Drug Discovery Machine Learning Neural Networks, Computer Drug Design Deep Learning

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De novo drug design based on Stack-RNN with multi-objective reward-weighted sum and reinforcement learning.

Journal of molecular modeling Mar 30, 2023

CONTEXT: In recent decades, drug development has become extremely important as different new diseases have emerged. However, drug discovery is a long and complex process with a very low success rate, and methods are needed to improve the efficiency o...

Reward Drug Design Drug Discovery Neural Networks, Computer

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AI Medical Compendium Topic

Explore the latest research on artificial intelligence and machine learning in medicine.

A Simple Way to Incorporate Target Structural Information in Molecular Generative Models.

Structure-Based Drug Discovery with Deep Learning.

Artificial Intelligence for Computer-Aided Drug Discovery.

DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space.

Application of message passing neural networks for molecular property prediction.

Design of Nurr1 Agonists Fragment-Augmented Generative Deep Learning in Low-Data Regime.

Machine learning-based drug design for identification of thymidylate kinase inhibitors as a potential anti-Mycobacterium tuberculosis.

Artifical intelligence: a virtual chemist for natural product drug discovery.

Magicmol: a light-weighted pipeline for drug-like molecule evolution and quick chemical space exploration.

De novo drug design based on Stack-RNN with multi-objective reward-weighted sum and reinforcement learning.

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