AIMC Topic: Drug Design

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Multi-objective optimization methods in novel drug design.

Expert opinion on drug discovery Dec 31, 2020
: In multi-objective drug design, optimization gains importance, being upgraded to a discipline that attracts its own research. Current strategies are broadly classified into single - objective optimization (SOO) and multi-objective optimization (MOO...
Algorithms Drug Design Humans Artificial Intelligence
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Improved Deep Learning Based Method for Molecular Similarity Searching Using Stack of Deep Belief Networks.

Molecules (Basel, Switzerland) Dec 29, 2020
Virtual screening (VS) is a computational practice applied in drug discovery research. VS is popularly applied in a computer-based search for new lead molecules based on molecular similarity searching. In chemical databases similarity searching is us...
Neural Networks, Computer Drug Design Drug Discovery Deep Learning Principal Component Analysis Cheminformatics Bayes Theorem Databases, Pharmaceutical Pharmaceutical Preparations
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Design of novel orotransmucosal vaccine-delivery platforms using artificial intelligence.

European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V Dec 28, 2020
The linings of the oral cavity are excellent needle-free vaccination sites, able to induce immune responses at distal sites and confer systemic protection. However, owing to the mucosal tissues' intrinsic characteristics, the design of effective anti...
Mouth Mucosa Administration, Buccal Administration, Sublingual Drug Compounding Microspheres Adhesiveness Hydrogels Drug Liberation Neural Networks, Computer Drug Design Biological Products Drug Carriers Polymers THP-1 Cells Humans
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AIScaffold: A Web-Based Tool for Scaffold Diversification Using Deep Learning.

Journal of chemical information and modeling Dec 28, 2020
Molecular scaffolds are widely used in drug design. Many methods and tools have been developed to utilize the information in scaffolds. Scaffold diversification is frequently used by medicinal chemists in tasks such as lead compound optimization, but...
Internet Drug Design Deep Learning
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Systems Approach to Pathogenic Mechanism of Type 2 Diabetes and Drug Discovery Design Based on Deep Learning and Drug Design Specifications.

International journal of molecular sciences Dec 26, 2020
In this study, we proposed a systems biology approach to investigate the pathogenic mechanism for identifying significant biomarkers as drug targets and a systematic drug discovery strategy to design a potential multiple-molecule targeting drug for t...
Deep Learning Genome-Wide Association Study Diabetes Mellitus, Type 2 Drug Discovery Case-Control Studies Systems Biology Epigenomics Hypoglycemic Agents Gene Regulatory Networks Genetic Predisposition to Disease Computational Biology Humans Biomarkers Drug Design
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Prediction of biological activity of compounds containing a 1,3,5-triazinyl sulfonamide scaffold by artificial neural networks using simple molecular descriptors.

Bioorganic chemistry Dec 19, 2020
Simple molecular descriptors of extensive series of 1,3,5-triazinyl sulfonamide derivatives, based on the structure of sulfonamides and their physicochemical properties, were designed and calculated. These descriptors were successfully applied as inp...
Carbonic Anhydrase IX Carbonic Anhydrase Inhibitors Sulfonamides Triazines Carbonic Anhydrase II Humans Drug Design Antigens, Neoplasm Neural Networks, Computer
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Scaffold-Constrained Molecular Generation.

Journal of chemical information and modeling Dec 10, 2020
One of the major applications of generative models for drug discovery targets the lead-optimization phase. During the optimization of a lead series, it is common to have scaffold constraints imposed on the structure of the molecules designed. Without...
Drug Design Neural Networks, Computer Drug Discovery Algorithms Probability
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An integrated computational methodology with data-driven machine learning, molecular modeling and PBPK modeling to accelerate solid dispersion formulation design.

European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V Dec 7, 2020
Drugs in solid dispersion (SD) take advantage of fast and extended dissolution, thus attains a higher bioavailability than the crystal form. However, current development of SD relies on a random large-scale formulation screening method with low effic...
Drug Liberation Machine Learning Biological Availability Drug Design Molecular Dynamics Simulation Intestinal Absorption Data Science Datasets as Topic Administration, Oral Models, Biological Solubility
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Target-Specific Drug Design Method Combining Deep Learning and Water Pharmacophore.

Journal of chemical information and modeling Nov 30, 2020
Following identification of a target protein, hit identification, which finds small organic molecules that bind to the target, is an important first step of a structure-based drug design project. In this study, we demonstrate a target-specific drug d...
Proteins Drug Design Algorithms Ligands Deep Learning Molecular Docking Simulation Water
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AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks.

International journal of molecular sciences Nov 10, 2020
Accurate prediction of the binding affinity of a protein-ligand complex is essential for efficient and successful rational drug design. Therefore, many binding affinity prediction methods have been developed. In recent years, since deep learning tech...
Deep Learning User-Computer Interface Protein Binding Humans Neural Networks, Computer Drug Design Proteins Ligands Molecular Docking Simulation Databases, Protein Drug Discovery Computer-Aided Design Molecular Dynamics Simulation
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