AI Medical Compendium Topic:
Drug Design

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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...
Humans Drug Delivery Systems Animals Drug Liberation Gastrointestinal Tract Capsule Endoscopes Robotics Equipment Design Drug 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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Bayesian molecular design with a chemical language model.

Journal of computer-aided molecular design Mar 9, 2017
The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techni...
Machine Learning Computer-Aided Design Software Bayes Theorem Computer Simulation Monte Carlo Method Pharmaceutical Preparations Models, Chemical Drug Design Small Molecule Libraries Molecular Structure
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Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization.

Journal of chemical information and modeling Feb 15, 2017
The growing computational abilities of various tools that are applied in the broadly understood field of computer-aided drug design have led to the extreme popularity of virtual screening in the search for new biologically active compounds. Most ofte...
Drug Design Small Molecule Libraries Combinatorial Chemistry Techniques Databases, Pharmaceutical Machine Learning Computer-Aided Design
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Predicting DPP-IV inhibitors with machine learning approaches.

Journal of computer-aided molecular design Feb 2, 2017
Dipeptidyl peptidase IV (DPP-IV) is a promising Type 2 diabetes mellitus (T2DM) drug target. DPP-IV inhibitors prolong the action of glucagon-like peptide-1 (GLP-1) and gastric inhibitory peptide (GIP), improve glucose homeostasis without weight gain...
Computer-Aided Design Drug Design Diabetes Mellitus, Type 2 Machine Learning Molecular Docking Simulation Small Molecule Libraries Dipeptidyl-Peptidase IV Inhibitors Bayes Theorem Dipeptidyl Peptidase 4 Humans
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Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I.

Tuberculosis (Edinburgh, Scotland) Jan 20, 2017
There is a shortage of compounds that are directed towards new targets apart from those targeted by the FDA approved drugs used against Mycobacterium tuberculosis. Topoisomerase I (Mttopo I) is an essential mycobacterial enzyme and a promising target...
Topoisomerase I Inhibitors Mycobacterium smegmatis DNA Topoisomerases, Type I Antitubercular Agents Tuberculosis Humans Bayes Theorem Molecular Targeted Therapy Molecular Docking Simulation Mycobacterium tuberculosis Drug Design Machine Learning Dose-Response Relationship, Drug Computer-Aided Design Protein Conformation Structure-Activity Relationship
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Design, synthesis, and bioactivities of novel oxadiazole-substituted pyrazole oximes.

Bioorganic & medicinal chemistry letters Dec 31, 2016
A series of novel pyrazole oxime derivatives containing a substituted oxadiazole group were designed and synthesized. The bioassay results indicated that some title compounds displayed good acaricidal and insecticidal activities against Tetranychus c...
Oximes Animals Oxadiazoles Insecticides Drug Design Pyrazoles
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Recent Progress in Machine Learning-Based Methods for Protein Fold Recognition.

International journal of molecular sciences Dec 16, 2016
Knowledge on protein folding has a profound impact on understanding the heterogeneity and molecular function of proteins, further facilitating drug design. Predicting the 3D structure (fold) of a protein is a key problem in molecular biology. Determi...
Computational Biology Protein Folding Humans Machine Learning Protein Structure, Tertiary Drug Design
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Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor.

Journal of chemical information and modeling Dec 6, 2016
A new molecular descriptor, nConf, based on chemical connectivity, is presented which captures the accessible conformational space of a molecule. Currently the best available two-dimensional descriptors for quantifying the flexibility of a particular...
Crystallization Molecular Conformation Algorithms Machine Learning Drug Design Models, Molecular
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Boosting Docking-Based Virtual Screening with Deep Learning.

Journal of chemical information and modeling Nov 29, 2016
In this work, we propose a deep learning approach to improve docking-based virtual screening. The deep neural network that is introduced, DeepVS, uses the output of a docking program and learns how to extract relevant features from basic data such as...
Drug Design ROC Curve Proteins Molecular Docking Simulation Computer-Aided Design Humans Ligands Software Neural Networks, Computer Algorithms
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