Support vector machines (SVMs) were used to develop QSAR models that correlate molecular
structures to their toxicity and bioactivities. The performance and predictive ability of SVM …

The basic assumptions used in obtaining the Taft E s scale of steric parameters have been
examined critically. Certain inconsistencies in the existing scale are pointed out which …

Recently, a new promising nonlinear method, the support vector machine (SVM), was
proposed by Vapnik. It rapidly found numerous applications in chemistry, biochemistry and …

Computational neural networks are known to have the capability to predict complex mappings
between input and output data. These new tools seem to be well-suited to NMR data. To …

Computational chemistry is today playing a major role in the studies of complex processes
involved in the design and development of new drugs. Based on structural similarity, data …

The 13 C NMR chemical shift of sp 2 carbon atoms in acyclic alkenes was estimated with
multilayer feedforward artificial neural networks (ANNs) and multilinear regression (MLR), …

Based on quantum chemical parameters and a simple numerical coding, the liquid
chromatography retention of bifunctionally substituted N-benzylideneaniles (NBA) has been …

The steric effect of alkyl groups as characterized by the revised Taft E' s parameter is analysed
using an approach based on the DARC topological system and its PELCO correlation …

The enumeration of rings in a given structure is essential for any chemical computer system.
A number of algorithms for ring perception have been reported and implemented in different …

A set of structural fragmentsdefined as specific substructures and generic substructures (SS)
is presented by means of such notions as residual valency, free site, and chromatic …