AIMC Topic: Drug Design

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Active learning approaches in molecule pKi prediction.

Molecular informatics Aug 6, 2024
During the early stages of drug design, identifying compounds with suitable bioactivities is crucial. Given the vast array of potential drug databases, it's feasible to assay only a limited subset of candidates. The optimal method for selecting the c...
Drug Design Supervised Machine Learning
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Generative artificial intelligence for small molecule drug design.

Current opinion in biotechnology Aug 5, 2024
In recent years, the rapid advancement of generative artificial intelligence (GenAI) has revolutionized the landscape of drug design, offering innovative solutions to potentially expedite the discovery of novel therapeutics. GenAI encompasses algorit...
Artificial Intelligence Algorithms Humans Small Molecule Libraries Drug Design Drug Discovery
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AI-guided few-shot inverse design of HDP-mimicking polymers against drug-resistant bacteria.

Nature communications Jul 26, 2024
Host defense peptide (HDP)-mimicking polymers are promising therapeutic alternatives to antibiotics and have large-scale untapped potential. Artificial intelligence (AI) exhibits promising performance on large-scale chemical-content design, however, ...
Microbial Sensitivity Tests Artificial Intelligence Drug Resistance, Bacterial Antimicrobial Peptides Bacteria Anti-Bacterial Agents Polymers Drug Design
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Transcriptionally Conditional Recurrent Neural Network for De Novo Drug Design.

Journal of chemical information and modeling Jul 24, 2024
Computational molecular generation methods that generate chemical structures from gene expression profiles have been actively developed for de novo drug design. However, most omics-based methods involve complex models consisting of multiple neural ne...
Gene Expression Profiling Ligands Neural Networks, Computer Drug Design Transcription, Genetic Humans
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HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery.

Journal of chemical information and modeling Jul 22, 2024
We propose HydraScreen, a deep-learning framework for safe and robust accelerated drug discovery. HydraScreen utilizes a state-of-the-art 3D convolutional neural network designed for the effective representation of molecular structures and interactio...
Ligands Protein Binding Proteins Drug Design Neural Networks, Computer Drug Discovery Deep Learning
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Flavonoid as a Potent Antioxidant: Quantitative Structure-Activity Relationship Analysis, Mechanism Study, and Molecular Design by Synergizing Molecular Simulation and Machine Learning.

The journal of physical chemistry. A Jul 18, 2024
In this work, a quantitative structure-antioxidant activity relationship of flavonoids was performed using a machine learning (ML) method. To achieve lipid-soluble, highly antioxidant flavonoids, 398 molecular structures with various substitute group...
Drug Design Antioxidants Molecular Structure Molecular Dynamics Simulation Flavonoids Machine Learning Quantitative Structure-Activity Relationship Thermodynamics
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MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics.

Journal of computer-aided molecular design Jul 17, 2024
Molecular dynamics (MD) simulation is a powerful tool for characterizing ligand-protein conformational dynamics and offers significant advantages over docking and other rigid structure-based computational methods. However, setting up, running, and an...
Binding Sites Ligands Protein Conformation Workflow Molecular Dynamics Simulation Software Humans Protein Binding Molecular Docking Simulation Machine Learning Drug Design Proteins
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Redefining a new frontier in alkaptonuria therapy with AI-driven drug candidate design via innovation.

Zeitschrift fur Naturforschung. C, Journal of biosciences Jul 12, 2024
A rare metabolic condition called alkaptonuria (AKU) is caused by a decrease in homogentisate 1,2 dioxygenase (HGO) activity due to a mutation in homogentisate dioxygenase (HGD) gene. Homogentisic acid is a byproduct of the catabolism of tyrosine and...
Enzyme Inhibitors Kaempferols Drug Design Flavanones Homogentisate 1,2-Dioxygenase 4-Hydroxyphenylpyruvate Dioxygenase Nitrobenzoates Cyclohexanones Alkaptonuria Humans Computer Simulation Molecular Docking Simulation Artificial Intelligence Homogentisic Acid
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Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions.

Journal of chemical information and modeling Jul 12, 2024
Machine learning-driven computer-aided synthesis planning (CASP) tools have become important tools for idea generation in the design of complex molecule synthesis but do not adequately address the stereochemical features of the target compounds. A no...
Drug Design Stereoisomerism Software Machine Learning Computer-Aided Design
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Application of artificial intelligence in drug design: A review.

Computers in biology and medicine Jul 10, 2024
Artificial intelligence (AI) is a field of computer science that involves acquiring information, developing rule bases, and mimicking human behaviour. The fundamental concept behind AI is to create intelligent computer systems that can operate with m...
Drug Design Artificial Intelligence Machine Learning Humans
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