Combinatorial chemistry & high throughput screening
26234511
The molecular information encoding into molecular descriptors is the first step into in silico Chemoinformatics methods in Drug Design. The Machine Learning methods are a complex solution to find prediction models for specific biological properties o...
IEEE transactions on pattern analysis and machine intelligence
26353254
Latent variable models for network data extract a summary of the relational structure underlying an observed network. The simplest possible models subdivide nodes of the network into clusters; the probability of a link between any two nodes then depe...
Neural networks : the official journal of the International Neural Network Society
27541049
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...
Journal of chemical information and modeling
27405533
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 ...
Journal of chemical information and modeling
27564682
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 ...
Journal of chemical information and modeling
28006899
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...
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 ...
International journal of molecular sciences
28590455
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...
Journal of chemical information and modeling
28696688
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...
Journal of chemical information and modeling
28727421
Linear models offer a robust, flexible, and computationally efficient set of tools for modeling quantitative structure-activity relationships (QSARs) but have been eclipsed in performance by nonlinear methods. Support vector machines (SVMs) and neura...