AIMC Topic: Drug Design

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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.
Molecular Structure History, 21st Century Quantitative Structure-Activity Relationship Computer-Aided Design Drug Design History, 20th Century Humans Machine Learning
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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...
Drug Discovery Models, Chemical Quantitative Structure-Activity Relationship Neural Networks, Computer Drug Design
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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...
Sequence Analysis, Protein Ion Channels Subcellular Fractions Cell Membrane Lipid Bilayers Rhodopsin Humans Machine Learning Structure-Activity Relationship HEK293 Cells Drug Design
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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) ...
Drug Design Antineoplastic Agents ROC Curve Humans Molecular Docking Simulation Protein Kinase Inhibitors Ligands Databases, Protein Cyclin-Dependent Kinase 2 Thermodynamics Supervised Machine Learning Inhibitory Concentration 50 Datasets as Topic
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Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization.

Journal of computer-aided molecular design Sep 18, 2017
We present a novel optimization approach to train a free-shape distance-dependent protein-ligand scoring function called Convex-PL. We do not impose any functional form of the scoring function. Instead, we decompose it into a polynomial basis and ded...
Humans Machine Learning Molecular Docking Simulation Drug Design Algorithms Ligands Databases, Protein Protein Binding Knowledge Bases Structure-Activity Relationship Protein Conformation Binding Sites Proteins Molecular Structure
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From machine learning to deep learning: progress in machine intelligence for rational drug discovery.

Drug discovery today Sep 4, 2017
Machine intelligence, which is normally presented as artificial intelligence, refers to the intelligence exhibited by computers. In the history of rational drug discovery, various machine intelligence approaches have been applied to guide traditional...
Drug Discovery Models, Theoretical Quantitative Structure-Activity Relationship Machine Learning Drug Design Humans Artificial Intelligence
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Novel Method Proposing Chemical Structures with Desirable Profile of Activities Based on Chemical and Protein Spaces.

Molecular informatics Aug 30, 2017
Active molecules among numerous chemical structures in a chemical database can be searched easily by statistical prediction of compound-protein interactions. However, constructing a simple prediction model against one protein does not aid drug design...
Drug Design Humans Neural Networks, Computer Protein Kinases Databases, Chemical
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Machine learning-enabled discovery and design of membrane-active peptides.

Bioorganic & medicinal chemistry Jul 8, 2017
Antimicrobial peptides are a class of membrane-active peptides that form a critical component of innate host immunity and possess a diversity of sequence and structure. Machine learning approaches have been profitably employed to efficiently screen s...
Models, Molecular Animals Humans Peptides Drug Design Computer-Aided Design Machine Learning Antimicrobial Cationic Peptides Anti-Infective Agents
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Medical capsule robots: A renaissance for diagnostics, drug delivery and surgical treatment.

Journal of controlled release : official journal of the Controlled Release Society Jul 8, 2017
The advancements in electronics and the progress in nanotechnology have resulted in path breaking development that will transform the way diagnosis and treatment are carried out currently. This development is Medical Capsule Robots, which has emerged...
Drug Delivery Systems Animals Drug Design Drug Liberation Humans Robotics Gastrointestinal Tract Capsule Endoscopes Equipment Design
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Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds.

Journal of chemical information and modeling Apr 10, 2017
Support vector machine (SVM) modeling is one of the most popular machine learning approaches in chemoinformatics and drug design. The influence of training set composition and size on predictions currently is an underinvestigated issue in SVM modelin...
Drug Design Support Vector Machine
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