AIMC Topic: Drug Design

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Guidelines for Recurrent Neural Network Transfer Learning-Based Molecular Generation of Focused Libraries.

Journal of chemical information and modeling Jul 24, 2020
Deep learning approaches have become popular in recent years in the field of molecular design. While a variety of different methods are available, it is still a challenge to assess and compare their performance. A particularly promising approach for...
Neural Networks, Computer Machine Learning Drug Design
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The application of machine learning techniques to innovative antibacterial discovery and development.

Expert opinion on drug discovery Jun 17, 2020
INTRODUCTION: After the initial wave of antibiotic discovery, few novel classes of antibiotics have emerged, with the latest dating back to the 1980's. Furthermore, the pace of antibiotic drug discovery is unable to keep up with the increasing preval...
Drug Discovery Drug Development Humans Machine Learning Algorithms Animals Drug Design Anti-Bacterial Agents Drug Resistance, Bacterial
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Insight into potent leads for alzheimer's disease by using several artificial intelligence algorithms.

Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie Jun 16, 2020
Several proteins including S-nitrosoglutathione reductase (GSNOR), complement Factor D, complement 3b (C3b) and Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK), have been demonstrated to be involved in pathogenesis pathways for Alzheimer's ...
Molecular Targeted Therapy Quantitative Structure-Activity Relationship Nootropic Agents Molecular Structure Molecular Dynamics Simulation Alzheimer Disease Molecular Docking Simulation Humans Cognition Computer-Aided Design Brain Artificial Intelligence Drug Discovery Signal Transduction Drug Design Animals Plant Extracts
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Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies.

Journal of chemical theory and computation Jun 4, 2020
Calculating absolute binding free energies is challenging and important. In this paper, we test some recently developed metadynamics-based methods and develop a new combination with a Hamiltonian replica-exchange approach. The methods were tested on ...
Algorithms Drug Design Protein Binding Molecular Dynamics Simulation Humans Machine Learning Epoxide Hydrolases Ligands Thermodynamics Protein Structure, Tertiary
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Deep Learning Based Drug Screening for Novel Coronavirus 2019-nCov.

Interdisciplinary sciences, computational life sciences Jun 1, 2020
A novel coronavirus, called 2019-nCoV, was recently found in Wuhan, Hubei Province of China, and now is spreading across China and other parts of the world. Although there are some drugs to treat 2019-nCoV, there is no proper scientific evidence abou...
Pandemics COVID-19 SARS-CoV-2 Humans Antiviral Agents Models, Molecular Molecular Dynamics Simulation Drug Evaluation, Preclinical Drug Design Deep Learning User-Computer Interface Coronavirus 3C Proteases Databases, Nucleic Acid Sequence Alignment Cysteine Endopeptidases Betacoronavirus Pneumonia, Viral Databases, Pharmaceutical Structural Homology, Protein Catalytic Domain Oligopeptides Viral Nonstructural Proteins Amino Acid Sequence Coronavirus Infections Ligands
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What's new in IBD therapy: An "omics network" approach.

Pharmacological research May 16, 2020
The industrial revolution that began in the late 1800s has resulted in dramatic changes in the environment, human lifestyle, dietary habits, social structure, and so on. Almost certainly because this rapid evolution has outpaced the ability of the bo...
Gastroenterology Drug Design Drug Discovery Systems Biology Gastrointestinal Agents Deep Learning Genomics Forecasting Inflammatory Bowel Diseases Animals Humans Diffusion of Innovation History, 21st Century History, 20th Century
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Binding Affinity Prediction by Pairwise Function Based on Neural Network.

Journal of chemical information and modeling May 11, 2020
We present a new approach to estimate the binding affinity from given three-dimensional poses of protein-ligand complexes. In this scheme, every protein-ligand atom pair makes an additive free-energy contribution. The sum of these pairwise contributi...
Ligands Drug Design Neural Networks, Computer Protein Binding Molecular Docking Simulation
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The SAR Matrix Method and an Artificially Intelligent Variant for the Identification and Structural Organization of Analog Series, SAR Analysis, and Compound Design.

Molecular informatics Apr 20, 2020
The SAR Matrix (SARM) approach was originally conceived for the systematic identification of analog series, their structural organization, and graphical structure-activity relationship (SAR) analysis. For structurally related series, SARMs also produ...
Artificial Intelligence Pharmaceutical Preparations Drug Design Structure-Activity Relationship
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The Synthesizability of Molecules Proposed by Generative Models.

Journal of chemical information and modeling Apr 17, 2020
The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early stage drug discovery is molecular genera...
Drug Design Neural Networks, Computer Drug Discovery Algorithms Molecular Structure
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Revealing cytotoxic substructures in molecules using deep learning.

Journal of computer-aided molecular design Apr 16, 2020
In drug development, late stage toxicity issues of a compound are the main cause of failure in clinical trials. In silico methods are therefore of high importance to guide the early design process to reduce time, costs and animal testing. Technical a...
Toxicology Small Molecule Libraries Software Computer-Aided Design Drug Design Drug Discovery Cell Survival Cytotoxins Humans Deep Learning Models, Biological Hep G2 Cells HEK293 Cells Neural Networks, Computer
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