Introduction: Neural networks are becoming a very popular method for solving machine
learning and artificial intelligence problems. The variety of neural network types and their …

The theory of artificial neural networks is briefly reviewed focusing on supervised and
unsupervised techniques which have great impact on current chemical applications. An …

Particularly for structure− property correlations there are many chemical graph-theoretic
indices, one of which is Wiener's “path number”. Because Wiener's original work focused on …

Substructural fragments are proposed as a simple and safe way to encode molecular
structures in a matrix containing the occurrence of fragments of a given type. The knowledge …

We present a new descriptor named signature based on extended valence sequence. The
signature of an atom is a canonical representation of the atom's environment up to a …

Cell envelope plays a dual role in the life of bacteria by simultaneously protecting it from a
hostile environment and facilitating access to beneficial molecules. At the heart of this ability …

A scheme of a neural device intended for searching direct correlations between structures
and properties of organic compounds without preliminary computation of molecular …

Methodological problems of using fragmental descriptors for construction of QSAR/QSPR
equations are considered, and the main achievements in this field are summarized and …

Hepatitis C constitutes an unresolved global health problem. This infectious disease is
caused by the hepatotropic hepatitis C virus (HCV), and it can lead to the occurrence of life …

Liver cancers are one of the leading fatal diseases among malignant neoplasms. Current
chemotherapeutic treatments used to fight these illnesses have become less efficient in …