AIMC Topic: Drug Design

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Machine learning models for classification tasks related to drug safety.

Molecular diversity Jun 10, 2021
In this review, we outline the current trends in the field of machine learning-driven classification studies related to ADME (absorption, distribution, metabolism and excretion) and toxicity endpoints from the past six years (2015-2021). The study fo...
Humans Neural Networks, Computer Pharmacokinetics Quantitative Structure-Activity Relationship Tissue Distribution ERG1 Potassium Channel Support Vector Machine Models, Molecular Drug-Related Side Effects and Adverse Reactions Machine Learning Algorithms Drug Design
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Artificial intelligence in early drug discovery enabling precision medicine.

Expert opinion on drug discovery Jun 2, 2021
: Precision medicine is the concept of treating diseases based on environmental factors, lifestyles, and molecular profiles of patients. This approach has been found to increase success rates of clinical trials and accelerate drug approvals. However,...
Precision Medicine Humans Drug Design Artificial Intelligence Drug Discovery Algorithms
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De novo molecular design and generative models.

Drug discovery today Jun 1, 2021
Molecular design strategies are integral to therapeutic progress in drug discovery. Computational approaches for de novo molecular design have been developed over the past three decades and, recently, thanks in part to advances in machine learning (M...
Drug Discovery Humans Workflow Drug Evaluation, Preclinical Machine Learning Computer Simulation Drug Design Artificial Intelligence
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Fine-tuning of a generative neural network for designing multi-target compounds.

Journal of computer-aided molecular design May 28, 2021
Exploring the origin of multi-target activity of small molecules and designing new multi-target compounds are highly topical issues in pharmaceutical research. We have investigated the ability of a generative neural network to create multi-target com...
Neural Networks, Computer Drug Design
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Active Learning and the Potential of Neural Networks Accelerate Molecular Screening for the Design of a New Molecule Effective against SARS-CoV-2.

BioMed research international May 25, 2021
A global pandemic has emerged following the appearance of the new severe acute respiratory virus whose official name is the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), strongly affecting the health sector as well as the world econom...
Catalytic Domain Protein Interaction Domains and Motifs Substrate Specificity SARS-CoV-2 Gene Expression Humans Thermodynamics Coronavirus 3C Proteases Kinetics Neural Networks, Computer Molecular Docking Simulation Protease Inhibitors COVID-19 Drug Treatment Antiviral Agents Drug Design Small Molecule Libraries Protein Binding Protein Structure, Secondary Biological Products
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Rationality over fashion and hype in drug design.

F1000Research May 18, 2021
The current hype associated with machine learning and artificial intelligence often confuses scientists and students and may lead to uncritical or inappropriate applications of computational approaches. Even the field of computer-aided drug design (C...
Drug Design Humans Artificial Intelligence
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Machine learning techniques applied to the drug design and discovery of new antivirals: a brief look over the past decade.

Expert opinion on drug discovery May 7, 2021
: Drug design and discovery of new antivirals will always be extremely important in medicinal chemistry, taking into account known and new viral diseases that are yet to come. Although machine learning (ML) have shown to improve predictions on the bi...
Animals Drug Design Drug Discovery Humans Machine Learning Algorithms Virus Diseases Antiviral Agents Drug Repositioning COVID-19 Drug Treatment
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Feature importance of machine learning prediction models shows structurally active part and important physicochemical features in drug design.

Drug metabolism and pharmacokinetics May 3, 2021
The objective of this study was to obtain the indicators of physicochemical parameters and structurally active sites to design new chemical entities with desirable pharmacokinetic profiles by investigating the process by which machine learning predic...
Models, Molecular Molecular Structure Quantitative Structure-Activity Relationship Cytochrome P-450 Enzyme Inhibitors Drug Design Drug Discovery Predictive Value of Tests Artificial Intelligence Machine Learning Computer Simulation Humans
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Deep Learning in Virtual Screening: Recent Applications and Developments.

International journal of molecular sciences Apr 23, 2021
Drug discovery is a cost and time-intensive process that is often assisted by computational methods, such as virtual screening, to speed up and guide the design of new compounds. For many years, machine learning methods have been successfully applied...
Technology, Pharmaceutical Deep Learning Computational Biology Proteins Neural Networks, Computer Drug Design Drug Discovery Humans
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COVID-19 in the Age of Artificial Intelligence: A Comprehensive Review.

Interdisciplinary sciences, computational life sciences Apr 22, 2021
The recent COVID-19 pandemic, which broke at the end of the year 2019 in Wuhan, China, has infected more than 98.52 million people by today (January 23, 2021) with over 2.11 million deaths across the globe. To combat the growing pandemic on urgent ba...
Humans Artificial Intelligence COVID-19 Decision Support Techniques Prognosis Diagnosis, Computer-Assisted Drug Design Antiviral Agents COVID-19 Drug Treatment Clinical Decision-Making Drug Discovery COVID-19 Testing Therapy, Computer-Assisted Biomedical Research Severity of Illness Index Computer-Aided Design
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