AIMC Topic: Molecular Structure

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Prediction of Micronucleus Assay Outcome Using In Vivo Activity Data and Molecular Structure Features.

Applied biochemistry and biotechnology Oct 20, 2021
In vivo micronucleus assay is the widely used genotoxic test to determine the extent of chromosomal aberrations caused by the chemicals in human beings, which plays a significant role in the drug discovery paradigm. To reduce the uncertainties of the...
Animals Molecular Structure Models, Biological Machine Learning Databases, Factual Computer Simulation Biological Assay Micronucleus Tests Humans
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Application of Deep Neural Network Models in Drug Discovery Programs.

ChemMedChem Oct 18, 2021
In silico driven optimization of compound properties related to pharmacokinetics, pharmacodynamics, and safety is a key requirement in modern drug discovery. Nowadays, large and harmonized datasets allow to implement deep neural networks (DNNs) as a ...
Drug Discovery Deep Learning Dose-Response Relationship, Drug Humans Factor Xa Inhibitors Structure-Activity Relationship Cytochrome P-450 CYP3A Molecular Structure Cytochrome P-450 CYP3A Inhibitors Factor Xa
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Deep learning-driven scaffold hopping in the discovery of Akt kinase inhibitors.

Chemical communications (Cambridge, England) Oct 12, 2021
Scaffold hopping has been widely used in drug discovery and is a topic of high interest. Here a deep conditional transformer neural network, SyntaLinker, was applied for the scaffold hopping of a phase III clinical Akt inhibitor, AZD5363. A number of...
Humans Drug Discovery Protein Kinase Inhibitors Pyrimidines Pyrroles Deep Learning Molecular Structure Proto-Oncogene Proteins c-akt
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Classification of beta-site amyloid precursor protein cleaving enzyme 1 inhibitors by using machine learning methods.

Chemical biology & drug design Oct 11, 2021
The beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) is a transmembrane aspartyl-protease, that cleaves amyloid precursor protein (APP) at the β-site. The sequential proteolytic cleavage of APP, first by β-secretase and then by γ-secreta...
Databases, Pharmaceutical Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Protease Inhibitors Humans Machine Learning Reproducibility of Results Models, Theoretical Molecular Structure Bayes Theorem
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Generative Models for De Novo Drug Design.

Journal of medicinal chemistry Sep 17, 2021
Artificial intelligence (AI) is booming. Among various AI approaches, generative models have received much attention in recent years. Inspired by these successes, researchers are now applying generative model techniques to de novo drug design, which ...
Artificial Intelligence Drug Design Molecular Structure
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CYPlebrity: Machine learning models for the prediction of inhibitors of cytochrome P450 enzymes.

Bioorganic & medicinal chemistry Aug 28, 2021
The vast majority of approved drugs are metabolized by the five major cytochrome P450 (CYP) isozymes, 1A2, 2C9, 2C19, 2D6 and 3A4. Inhibition of CYP isozymes can cause drug-drug interactions with severe pharmacological and toxicological consequences....
Cytochrome P-450 Enzyme System Humans Machine Learning Cytochrome P-450 Enzyme Inhibitors Dose-Response Relationship, Drug Structure-Activity Relationship Models, Molecular Molecular Structure
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Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications.

Journal of computational chemistry Aug 19, 2021
Molecular interaction fields (MIFs), describing molecules in terms of their ability to interact with any chemical entity, are one of the most established and versatile concepts in drug discovery. Improvement of this molecular description is highly de...
Molecular Structure Hydrogen Bonding Machine Learning Organic Chemicals Density Functional Theory
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Optimization of diosgenin extraction from Dioscorea deltoidea tubers using response surface methodology and artificial neural network modelling.

PloS one Jul 21, 2021
INTRODUCTION: Dioscorea deltoidea var. deltoidea (Dioscoreaceae) is a valuable endangered plant of great medicinal and economic importance due to the presence of the bioactive compound diosgenin. In the present study, response surface methodology (RS...
Plant Tubers Plants, Medicinal Dioscorea Endangered Species Models, Theoretical Neural Networks, Computer Diosgenin Solvents Particle Size Temperature Chemical Fractionation Molecular Structure Calibration Time
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AI in drug development: a multidisciplinary perspective.

Molecular diversity Jul 12, 2021
The introduction of a new drug to the commercial market follows a complex and long process that typically spans over several years and entails large monetary costs due to a high attrition rate. Because of this, there is an urgent need to improve this...
Molecular Structure Bayes Theorem Cheminformatics Humans Drug Development Algorithms Artificial Intelligence Structure-Activity Relationship Drug Design Machine Learning Models, Molecular Deep Learning
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Synthesis, docking, machine learning and antiproliferative activity of the 6-ferrocene/heterocycle-2-aminopyrimidine and 5-ferrocene-1H-Pyrazole derivatives obtained by microwave-assisted Atwal reaction as potential anticancer agents.

Bioorganic & medicinal chemistry letters Jul 2, 2021
A simple and fast methodology under microwave irradiation for the synthesis of 2-aminopyrimidine and pyrazole derivatives using Atwal reaction is reported. After the optimization of the reaction conditions, eight 2-aminolpyrimidines containing ferroc...
Antineoplastic Agents Cell Line, Tumor Cell Proliferation Dose-Response Relationship, Drug Drug Screening Assays, Antitumor Structure-Activity Relationship Humans Machine Learning Molecular Docking Simulation Molecular Structure Pyrazoles Ferrous Compounds Pyrimidines Microwaves Metallocenes
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