AIMC Topic: Drug Discovery

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De Novo Drug Design by Multi-Objective Path Consistency Learning With Beam A Search.

IEEE/ACM transactions on computational biology and bioinformatics Dec 10, 2024
Generating high-quality and drug-like molecules from scratch within the expansive chemical space presents a significant challenge in the field of drug discovery. In prior research, value-based reinforcement learning algorithms have been employed to g...
Drug Discovery Algorithms Computational Biology Drug Design Machine Learning
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A Protein-Context Enhanced Master Slave Framework for Zero-Shot Drug Target Interaction Prediction.

IEEE/ACM transactions on computational biology and bioinformatics Dec 10, 2024
Drug Target Interaction (DTI) prediction plays a crucial role in in-silico drug discovery, especially for deep learning (DL) models. Along this line, existing methods usually first extract features from drugs and target proteins, and use drug-target ...
Computational Biology Humans Proteins Algorithms Databases, Protein Drug Discovery Ligands Deep Learning
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MMD-DTA: A Multi-Modal Deep Learning Framework for Drug-Target Binding Affinity and Binding Region Prediction.

IEEE/ACM transactions on computational biology and bioinformatics Dec 10, 2024
The prediction of drug-target affinity (DTA) plays a crucial role in drug development and the identification of potential drug targets. In recent years, computer-assisted DTA prediction has emerged as a significant approach in this field. In this stu...
Proteins Humans Pharmaceutical Preparations Neural Networks, Computer Binding Sites Protein Binding Drug Discovery Computational Biology Deep Learning
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DMAMP: A Deep-Learning Model for Detecting Antimicrobial Peptides and Their Multi-Activities.

IEEE/ACM transactions on computational biology and bioinformatics Dec 10, 2024
Due to the broad-spectrum and high-efficiency antibacterial activity, antimicrobial peptides (AMPs) and their functions have been studied in the field of drug discovery. Using biological experiments to detect the AMPs and corresponding activities req...
Humans Antimicrobial Peptides Deep Learning Computational Biology Neural Networks, Computer Drug Discovery
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Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules With Desirable Properties.

IEEE/ACM transactions on computational biology and bioinformatics Dec 10, 2024
In the past decade, Artificial Intelligence (AI) driven drug design and discovery has been a hot research topic in the AI area, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the l...
Computational Biology Diffusion Drug Discovery Artificial Intelligence Algorithms Drug Design
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An explainable deep learning platform for molecular discovery.

Nature protocols Dec 9, 2024
Deep learning approaches have been increasingly applied to the discovery of novel chemical compounds. These predictive approaches can accurately model compounds and increase true discovery rates, but they are typically black box in nature and do not ...
Drug Discovery Deep Learning Humans Neural Networks, Computer Software Anti-Bacterial Agents
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Transforming drug discovery: the impact of AI and molecular simulation on R&D efficiency.

Bioanalysis Dec 6, 2024
The process of developing new drugs in the pharmaceutical industry is both time-consuming and costly, making efficiency crucial. Recent advances in hardware and computational methods have led to the widespread application of computational science app...
Humans Drug Discovery Molecular Dynamics Simulation Artificial Intelligence Machine Learning
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Implementing enclosed sterile integrated robotic platforms to improve cell-based screening for drug discovery.

SLAS technology Dec 5, 2024
At GSK, we have implemented custom integrated robotics platforms housed in bespoke biosafety enclosures to augment our capabilities in advanced cellular screening. Here we present and discuss the impact of one such system, the Cellular Automated Scre...
Humans Drug Discovery Hepatocytes Robotics Drug Evaluation, Preclinical
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Self-Supervised Pre-Training via Multi-View Graph Information Bottleneck for Molecular Property Prediction.

IEEE journal of biomedical and health informatics Dec 5, 2024
Molecular representation learning has remarkably accelerated the development of drug analysis and discovery. It implements machine learning methods to encode molecule embeddings for diverse downstream drug-related tasks. Due to the scarcity of labele...
Humans Machine Learning Computational Biology Supervised Machine Learning Algorithms Drug Discovery
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Accelerating virtual patient generation with a Bayesian optimization and machine learning surrogate model.

CPT: pharmacometrics & systems pharmacology Dec 4, 2024
The pharmaceutical industry has increasingly adopted model-informed drug discovery and development (MID3) to enhance productivity in drug discovery and development. Quantitative systems pharmacology (QSP), which integrates drug action mechanisms and ...
Drug Development Bayes Theorem Humans Machine Learning Computer Simulation Drug Discovery
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