Please login first
PTML Artificial Neural Network Chemoinformatics classification model for enantioselective reactions.
1  Department of Organic and Inorganic Chemistry, Faculty of Science and Technology, University of the Basque Country UPV/EHU, P.O.Box 644, 48080 Bilbao, Spain.
2  IKERDATA S.L, ZITEK, UPV/EHU, Rectorate Building, n0 6, Leioa, Greater Bilbao, Basque Country, Spain.
Academic Editor: Humbert G. Díaz


Machine Learning (ML) is used to learn a system. One of the purposes of this automatic learning is the construction of new computational models. ML shows success in various areas such as reference systems, brain-computer interface, robotics, and chemistry.

Recently, Perturbation Theory (PT) operators and ML techniques have been combined to create powerful PTML (PT+ML) models, which are applied to complex biological systems in predicting drug-protein interaction. As for those target proteins involved in the dopamine pathway, nanotechnology, material science, etc.

The PTML models add the values ​​of the operators to the values ​​of . Therefore, we need to calculate the values ​​of the PTOs (Perturbation Theory Operators) in the data processing step. This allows us to carry out a process of merging information with variables and conditions from different sources. Moving Averages (MA), multi-condition MA (MMA), double MA, covariance operators, etc., are some examples of useful PTOs. Then, we can use Multiple Linear Regression (MLR), Linear Discriminant Analysis (LDA), or other linear ML techniques to find the PTML model. In non-linear cases, we can fit PTML models using Artificial Neural Networks (ANN), Support Vector Machines (SVM), Classification Trees, and other ML methods.

One of the important applications of ANN is found in the study of chemical reactions as an alternative to classical regression and classification techniques. Therefore, in this master's thesis, PTML-ANN models are developed with the intention of visualizing possible improvements in classical techniques. In this context, this term is presented in a generic way. ANNs are inspired by the biological neural networks of the human brain. They are made up of elements that behave in a similar way to the biological neuron in its most common functions.

The ANN aside from "resembling" the brain present a series of characteristics of the brain. For example, ANNs learn from experience, generalize from previous examples to new examples, and abstract the main characteristics of a data series. With which these networks function as interconnected neurons that create stimuli. ANN-type network is considered to be a complex biomolecular network consisting of nodes and edges. These networks are formed by "neurons", where each of them is a function, which will take a certain amount of data and provide an output response. The ANN presents three different types of functions which are:

• Input function: It is the sum function obtained by multiplying the input and output data by their weights.

• Excitation or activation function: This will take as previous input / output data. The most common types of functions depending on the input / output will be the threshold (sigmoid) or hyperbolic tangent.

• Transfer functions: It is the function used to close. The value provided by the trigger functions is the input to the ANN network.

Keywords: Chemoinfortics; ANN; PTML; Software MATEO; α-amidoalkylation reactions