AIMC Topic: Drug Discovery

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Artificial intelligence for compound pharmacokinetics prediction.

Current opinion in structural biology Feb 15, 2023
Optimisation of compound pharmacokinetics (PK) is an integral part of drug discovery and development. Animal in vivo PK data as well as human and animal in vitro systems are routinely utilised to evaluate PK in humans. In recent years machine learnin...
Humans Artificial Intelligence Machine Learning Animals Drug Discovery
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DRaW: prediction of COVID-19 antivirals by deep learning-an objection on using matrix factorization.

BMC bioinformatics Feb 15, 2023
BACKGROUND: Due to the high resource consumption of introducing a new drug, drug repurposing plays an essential role in drug discovery. To do this, researchers examine the current drug-target interaction (DTI) to predict new interactions for the appr...
Humans COVID-19 Drug Discovery Deep Learning Antiviral Agents Drug Interactions
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Machine Learning Advances in Predicting Peptide/Protein-Protein Interactions Based on Sequence Information for Lead Peptides Discovery.

Advanced biology Feb 12, 2023
Peptides have shown increasing advantages and significant clinical value in drug discovery and development. With the development of high-throughput technologies and artificial intelligence (AI), machine learning (ML) methods for discovering new lead ...
Artificial Intelligence Machine Learning Peptides Drug Discovery Proteins
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Everything is connected: Graph neural networks.

Current opinion in structural biology Feb 9, 2023
In many ways, graphs are the main modality of data we receive from nature. This is due to the fact that most of the patterns we see, both in natural and artificial systems, are elegantly representable using the language of graph structures. Prominent...
Neural Networks, Computer Machine Learning Drug Discovery
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Systematic Evaluation of Local and Global Machine Learning Models for the Prediction of ADME Properties.

Molecular pharmaceutics Feb 6, 2023
Machine learning (ML) has become an indispensable tool to predict absorption, distribution, metabolism, and excretion (ADME) properties in pharmaceutical research. ML algorithms are trained on molecular structures and corresponding ADME assay data to...
Machine Learning Algorithms Drug Discovery Molecular Structure Pharmaceutical Preparations Pharmacokinetics Quantitative Structure-Activity Relationship
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New avenues in artificial-intelligence-assisted drug discovery.

Drug discovery today Feb 2, 2023
Over the past decade, the amount of biomedical data available has grown at unprecedented rates. Increased automation technology and larger data volumes have encouraged the use of machine learning (ML) or artificial intelligence (AI) techniques for mi...
Artificial Intelligence Machine Learning Drug Design Drug Discovery Intelligence
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Chemistry42: An AI-Driven Platform for Molecular Design and Optimization.

Journal of chemical information and modeling Feb 2, 2023
Chemistry42 is a software platform for small molecule design and optimization that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methodologies. Chemistry42 efficiently generates novel molecular structu...
Artificial Intelligence Software Drug Design Drug Discovery
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Industrializing AI/ML during the end-to-end drug discovery process.

Current opinion in structural biology Feb 1, 2023
Drug discovery aims to select proper targets and drug candidates to address unmet clinical needs. The end-to-end drug discovery process includes all stages of drug discovery from target identification to drug candidate selection. Recently, several ar...
Artificial Intelligence Machine Learning Drug Discovery Anti-HIV Agents
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DeepMPF: deep learning framework for predicting drug-target interactions based on multi-modal representation with meta-path semantic analysis.

Journal of translational medicine Jan 25, 2023
BACKGROUND: Drug-target interaction (DTI) prediction has become a crucial prerequisite in drug design and drug discovery. However, the traditional biological experiment is time-consuming and expensive, as there are abundant complex interactions prese...
Humans COVID-19 Molecular Docking Simulation Drug Discovery Deep Learning Proteins Semantics
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Deep Learning Approach Based on Transcriptome Profile for Data Driven Drug Discovery.

Molecules and cells Jan 20, 2023
Drug Discovery Transcriptome Deep Learning
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