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Autor:
Evert Homan, Erik Nordling
Publikováno v:
Journal of Chemical Information and Computer Sciences. 44:2207-2215
Herein a general concept for the design of targeted libraries for proteins with binding sites that are divided into subsites is laid out, including several practical aspects and their solutions. The design is based on a chemogenomic classification of
Publikováno v:
Journal of Chemical Information and Computer Sciences. 42:903-911
Despite their growing popularity among neural network practitioners, ensemble methods have not been widely adopted in structure-activity and structure-property correlation. Neural networks are inherently unstable, in that small changes in the trainin
Publikováno v:
Journal of Chemical Information and Computer Sciences. 37:460-466
An α-p-catapoly-q-gon is a catacondensed polygonal system with α p-gons and r − α q-gons, which represents a polycyclic conjugated hydrocarbon. Here r is the total number of polygons or rings. A complete mathematical solution for the numbers of
Publikováno v:
Journal of Chemical Information and Computer Sciences. 37:287-291
A method based on the use of an orthogonal linear filter, principal component analysis (PCA), for preprocessing data used as input for a feed-forward neural network is proposed. The method analyzes the significance of the eigenvalues of the correlati
Autor:
Ivan Gutman, Vladimir R. Rosenfeld
Publikováno v:
Journal of Chemical Information and Computer Sciences. 36:527-530
A recursion relation for the characteristic polynomial φ(G) of a molecular graph G is obtained, by means of which φ(G) is expressed as a linear combination of characteristic polynomials of certain edge- and vertex-deleted subgraphs of G. This resul
Publikováno v:
Journal of chemical information and computer sciences. 44(3)
We show that the topological polar surface area (TPSA) descriptor and the radial distribution function (RDF) applied to electronic and steric atom properties, like the conjugated electrotopological state (CETS), are the most relevant features/descrip
Publikováno v:
Journal of chemical information and computer sciences. 40(3)
The joint use of genetic algorithms and pruning computational neural networks is shown to be an effective means for selecting the number of inputs required to correct temperature variations in kinetic-based determinations. The genetic algorithm uses
Publikováno v:
Journal of chemical information and computer sciences. 36(4)
Quantitative structure−activity relationship (QSAR) studies usually require an estimation of the relevance of a very large set of initial variables. Determination of the most important variables allows theoretically a better generalization by all p
Publikováno v:
Journal of Chemical Information and Computer Sciences. 20:106-113