AIMC Topic: Drug Design

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Generative Models for Molecular Design.

Journal of chemical information and modeling Dec 28, 2020
Neural Networks, Computer Drug Design
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Discovery and design of soft polymeric bio-inspired materials with multiscale simulations and artificial intelligence.

Journal of materials chemistry. B Aug 12, 2020
Materials chemistry is at the forefront of the global "Fourth Industrial Revolution", in part by establishing a "Materials 4.0" paradigm. A key aspect of this paradigm is developing methods to effectively integrate hardware, software, and biological ...
Artificial Intelligence Biomimetic Materials Drug Design Polymers
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Artificial intelligence in chemistry and drug design.

Journal of computer-aided molecular design Jul 1, 2020
Artificial Intelligence Machine Learning Algorithms Drug Design Humans Databases, Chemical Drug Discovery Big Data
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VISAR: an interactive tool for dissecting chemical features learned by deep neural network QSAR models.

Bioinformatics (Oxford, England) Jun 1, 2020
SUMMARY: Although many quantitative structure-activity relationship (QSAR) models are trained and evaluated for their predictive merits, understanding what models have been learning is of critical importance. However, the interpretation and visualiza...
Neural Networks, Computer Quantitative Structure-Activity Relationship Software Drug Design
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Artificial intelligence in cancer therapy.

Science (New York, N.Y.) Feb 28, 2020
Antineoplastic Agents Drug Design Drug Discovery Artificial Intelligence Neoplasms Humans
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Improvement in prediction of antigenic epitopes using stacked generalisation: an ensemble approach.

IET systems biology Feb 1, 2020
The major intent of peptide vaccine designs, immunodiagnosis and antibody productions is to accurately identify linear B-cell epitopes. The determination of epitopes through experimental analysis is highly expensive. Therefore, it is desirable to dev...
Support Vector Machine Models, Statistical Drug Design Computational Biology Vaccines Epitopes, B-Lymphocyte Antibodies Amino Acid Sequence Humans Machine Learning Algorithms
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PTML Modeling for Alzheimer's Disease: Design and Prediction of Virtual Multi-Target Inhibitors of GSK3B, HDAC1, and HDAC6.

Current topics in medicinal chemistry Jan 1, 2020
BACKGROUND: Alzheimer's disease is characterized by a progressive pattern of cognitive and functional impairment, which ultimately leads to death. Computational approaches have played an important role in the context of drug discovery for anti-Alzhei...
Histone Deacetylase 1 Histone Deacetylase 6 Glycogen Synthase Kinase 3 beta Models, Molecular Alzheimer Disease Machine Learning Histone Deacetylase Inhibitors Protein Kinase Inhibitors Molecular Structure Humans Drug Design Neural Networks, Computer
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Artificial Neural Networks in Computer-Aided Drug Design: An Overview of Recent Advances.

Advances in experimental medicine and biology Jan 1, 2020
Computer-aided drug design (CADD) is the framework in which the huge amount of data accumulated by high-throughput experimental methods used in drug design is quantitatively studied. Its objectives include pattern recognition, biomarker identificatio...
Algorithms Computers Drug Design Neural Networks, Computer Quantitative Structure-Activity Relationship Machine Learning Chemistry, Pharmaceutical
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Strategies for Design of Molecular Structures with a Desired Pharmacophore Using Deep Reinforcement Learning.

Chemical & pharmaceutical bulletin Jan 1, 2020
The goal of drug design is to discover molecular structures that have suitable pharmacological properties in vast chemical space. In recent years, the use of deep generative models (DGMs) is getting a lot of attention as an effective method of genera...
Protein Binding Molecular Structure Drug Evaluation, Preclinical Drug Design Deep Learning
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Computational Models for Self-Interacting Proteins Prediction.

Protein and peptide letters Jan 1, 2020
Self-Interacting Proteins (SIPs), whose two or more copies can interact with each other, have significant roles in cellular functions and evolution of Protein Interaction Networks (PINs). Knowing whether a protein can act on itself is important to un...
Machine Learning Proteins Databases, Protein Protein Interaction Maps Protein Multimerization Models, Molecular Protein Binding Computer Simulation Drug Design
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