AIMC Topic: Informatics
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Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction.
Journal of chemical information and modeling
Jul 25, 2017
The task of learning an expressive molecular representation is central to developing quantitative structure-activity and property relationships. Traditional approaches rely on group additivity rules, empirical measurements or parameters, or generatio...
Machine-Learned Data Structures of Lipid Marker Serum Concentrations in Multiple Sclerosis Patients Differ from Those in Healthy Subjects.
International journal of molecular sciences
Jun 7, 2017
Lipid metabolism has been suggested to be a major pathophysiological mechanism of multiple sclerosis (MS). With the increasing knowledge about lipid signaling, acquired data become increasingly complex making bioinformatics necessary in lipid researc...
Practical application of the Average Information Content Maximization (AIC-MAX) algorithm: selection of the most important structural features for serotonin receptor ligands.
Molecular diversity
Feb 9, 2017
The Average Information Content Maximization algorithm (AIC-MAX) based on mutual information maximization was recently introduced to select the most discriminatory features. Here, this methodology was applied to select the most significant bits from ...
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning.
Journal of chemical information and modeling
Jan 9, 2017
There are little available toxicity data on the vast majority of chemicals in commerce. High-throughput screening (HTS) studies, such as those being carried out by the U.S. Environmental Protection Agency (EPA) ToxCast program in partnership with the...
Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression.
Journal of chemical information and modeling
Aug 26, 2016
Activity cliffs (ACs) are formed by structurally similar compounds with large differences in activity. Accordingly, ACs are of high interest for the exploration of structure-activity relationships (SARs). ACs reveal small chemical modifications that ...
Simbrain 3.0: A flexible, visually-oriented neural network simulator.
Neural networks : the official journal of the International Neural Network Society
Jul 29, 2016
Simbrain 3.0 is a software package for neural network design and analysis, which emphasizes flexibility (arbitrarily complex networks can be built using a suite of basic components) and a visually rich, intuitive interface. These features support bot...
Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates.
Journal of chemical information and modeling
Jul 21, 2016
Here we address the problem of the assignment of atom types and bond orders in low molecular weight compounds. For this purpose, we have developed a prediction model based on nonlinear Support Vector Machines (SVM), implemented in a KNOwledge-Driven ...
Expert system for predicting reaction conditions: the Michael reaction case.
Journal of chemical information and modeling
Feb 3, 2015
A generic chemical transformation may often be achieved under various synthetic conditions. However, for any specific reagents, only one or a few among the reported synthetic protocols may be successful. For example, Michael β-addition reactions may ...
The first international network symposium on artificial intelligence and informatics in nuclear medicine: "The bright future of nuclear medicine is illuminated by artificial intelligence".
European journal of nuclear medicine and molecular imaging
Jan 1, 2024
The case for expressing nursing theories using ontologies.
Journal of the American Medical Informatics Association : JAMIA
Oct 19, 2023
Nursing and informatics share a common strength in their use of structured representations of domains, specifically the underlying notion of 'things' (ie, concepts, constructs, or named entities) and the relationships among those things. Accurate rep...
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