AIMC Topic: Drug Design

Clear Filters Showing 451 to 460 of 632 articles

Boosted neural networks scoring functions for accurate ligand docking and ranking.

Journal of bioinformatics and computational biology Feb 4, 2018
Predicting the native poses of ligands correctly is one of the most important steps towards successful structure-based drug design. Binding affinities (BAs) estimated by traditional scoring functions (SFs) are typically used to score and rank-order p...
Machine Learning Algorithms Molecular Docking Simulation Drug Design Neural Networks, Computer Structure-Activity Relationship Ligands Escherichia coli Proteins tRNA Methyltransferases Protein Binding Proteins Databases, Protein
View on PubMed DOI

De Novo Design of Bioactive Small Molecules by Artificial Intelligence.

Molecular informatics Jan 10, 2018
Generative artificial intelligence offers a fresh view on molecular design. We present the first-time prospective application of a deep learning model for designing new druglike compounds with desired activities. For this purpose, we trained a recurr...
Small Molecule Libraries Retinoid X Receptors Humans Molecular Docking Simulation Drug Design Quantitative Structure-Activity Relationship Deep Learning Peroxisome Proliferator-Activated Receptors HEK293 Cells
View on PubMed DOI

Design, synthesis and biological evaluation of 7H-pyrrolo[2,3-d]pyrimidin-4-amine derivatives as selective Btk inhibitors with improved pharmacokinetic properties for the treatment of rheumatoid arthritis.

European journal of medicinal chemistry Dec 28, 2017
Bruton's tyrosine kinase (Btk) is a Tec family kinase with a well-defined role in the B cell receptor (BCR) and Fcγ receptor (FcR) signaling pathways, which makes it a uniquely attractive target for the treatment of autoimmune diseases, such as rheum...
Protein Kinase Inhibitors Pyrimidines Agammaglobulinaemia Tyrosine Kinase Haplorhini Molecular Structure Dogs Microsomes, Liver Pyrroles Cell Proliferation Rats, Sprague-Dawley Dose-Response Relationship, Drug Structure-Activity Relationship Models, Molecular Cell Line Humans Mice Animals Protein-Tyrosine Kinases Arthritis, Rheumatoid Drug Design Rats
View on PubMed DOI

Application of Generative Autoencoder in De Novo Molecular Design.

Molecular informatics Dec 13, 2017
A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investigate the potential use of autoencoder, a deep learning methodology, for...
Drug Design Deep Learning Quantitative Structure-Activity Relationship
View on PubMed DOI

Design, synthesis, antibacterial evaluation and molecular docking studies of some new quinoxaline derivatives targeting dihyropteroate synthase enzyme.

Bioorganic chemistry Dec 5, 2017
Development of new antimicrobial agents is a good solution to overcome drug-resistance problems. From this perspective, new quinoxaline derivatives bearing various bioactive heterocyclic moieties (thiadiazoles, oxadiazoles, pyrazoles and thiazoles) w...
Quinoxalines Levofloxacin Yersinia pestis Gram-Negative Bacteria Gram-Positive Bacteria Hydrogen Bonding Dihydropteroate Synthase Molecular Structure Hydrophobic and Hydrophilic Interactions Catalytic Domain Drug Design Anti-Bacterial Agents Microbial Sensitivity Tests Protein Binding Molecular Docking Simulation Structure-Activity Relationship
View on PubMed DOI

Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulations.

Journal of computer-aided molecular design Nov 13, 2017
We report the implementation of molecular modeling approaches developed as a part of the 2016 Grand Challenge 2, the blinded competition of computer aided drug design technologies held by the D3R Drug Design Data Resource ( https://drugdesigndata.org...
Receptors, Cytoplasmic and Nuclear Binding Sites Molecular Dynamics Simulation Ligands Protein Conformation Humans Neural Networks, Computer Machine Learning Drug Design Protein Binding Molecular Docking Simulation Computer-Aided Design
View on PubMed DOI

Obituary: Toshio Fujita, QSAR pioneer.

Journal of computer-aided molecular design Nov 8, 2017
This is the obituary for Toshio Fujita, pioneer of the quantitative structure activity relationship (QSAR) paradigm.
Humans Machine Learning History, 21st Century Quantitative Structure-Activity Relationship History, 20th Century Computer-Aided Design Drug Design Molecular Structure
View on PubMed DOI

Generative Recurrent Networks for De Novo Drug Design.

Molecular informatics Nov 2, 2017
Generative artificial intelligence models present a fresh approach to chemogenomics and de novo drug design, as they provide researchers with the ability to narrow down their search of the chemical space and focus on regions of interest. We present a...
Neural Networks, Computer Quantitative Structure-Activity Relationship Drug Design Drug Discovery Models, Chemical
View on PubMed DOI

Machine learning to design integral membrane channelrhodopsins for efficient eukaryotic expression and plasma membrane localization.

PLoS computational biology Oct 23, 2017
There is growing interest in studying and engineering integral membrane proteins (MPs) that play key roles in sensing and regulating cellular response to diverse external signals. A MP must be expressed, correctly inserted and folded in a lipid bilay...
Drug Design Structure-Activity Relationship Humans Machine Learning Sequence Analysis, Protein Ion Channels Subcellular Fractions HEK293 Cells Rhodopsin Cell Membrane Lipid Bilayers
View on PubMed DOI

Supervised machine learning techniques to predict binding affinity. A study for cyclin-dependent kinase 2.

Biochemical and biophysical research communications Oct 7, 2017
Here we report the development of a machine-learning model to predict binding affinity based on the crystallographic structures of protein-ligand complexes. We used an ensemble of crystallographic structures (resolution better than 1.5 Å resolution) ...
Protein Kinase Inhibitors Thermodynamics Cyclin-Dependent Kinase 2 Ligands Inhibitory Concentration 50 Humans Datasets as Topic Molecular Docking Simulation Drug Design Databases, Protein Supervised Machine Learning Antineoplastic Agents ROC Curve
View on PubMed DOI
Popular Topics
Recent Journals