Results 1 
5 of
5
MOLecular Structure GENeration with MOLGEN, new features and future developments
 Fresenius J. Anal. Chem
, 1997
"... MOLGEN is a computer program system which is designed for generating molecular graphs fast, redundancy free and exhaustively. In the present paper we describe its basic features, new features of the current release MOLGEN 3.5, and future developments which provide considerable improvements and ex ..."
Abstract

Cited by 6 (4 self)
 Add to MetaCart
MOLGEN is a computer program system which is designed for generating molecular graphs fast, redundancy free and exhaustively. In the present paper we describe its basic features, new features of the current release MOLGEN 3.5, and future developments which provide considerable improvements and extensions. 1 Introduction MOLGEN [17] is a generator for molecular graphs (=connectivity isomers or constitutional formulae) allowing to generate all isomers that correspond to a given molecular formula and (optional) further conditions like prescribed and forbidden substructures, ring sizes etc. The input consists of ffl the empirical formula, together with ffl an optional list of macroatoms, which means prescribed substructures that must not overlap, ffl an optional goodlist, that consists of prescribed substructures which may overlap, ffl an optional badlist, containing forbidden substructures, ffl an optional interval for the minimal and maximal size of rings, ffl an optional num...
Characterization of Isospectral Graphs Using Graph Invariants and Derived Orthogonal Parameters
 J. Chem. Inf. Comput. Sci. 1998
"... from TIs have been used in discriminating a set of isospectral graphs. Results show that lower order connectivity and information theoretic TIs suffer from a high degree of redundancy, whereas higher order indices can characterize the graphs reasonably well. On the other hand, PCs derived from the T ..."
Abstract

Cited by 1 (1 self)
 Add to MetaCart
from TIs have been used in discriminating a set of isospectral graphs. Results show that lower order connectivity and information theoretic TIs suffer from a high degree of redundancy, whereas higher order indices can characterize the graphs reasonably well. On the other hand, PCs derived from the TIs had no redundancy for the set of isospectral graphs studied. 1.
Prediction of Antitumor Activity of N(phenylsulfonyl)benzamides: Computational Approach using Topochemical Descriptors
"... In the present study, the relationship between the topochemical indices and antitumor activity of N(phenylsulfonyl)benzamides analogues has been studied. Three topochemical indices, Wiener’s topochemical index a distancebased topochemical descriptor, molecular connectivity topochemical index an ..."
Abstract
 Add to MetaCart
In the present study, the relationship between the topochemical indices and antitumor activity of N(phenylsulfonyl)benzamides analogues has been studied. Three topochemical indices, Wiener’s topochemical index a distancebased topochemical descriptor, molecular connectivity topochemical index an adjacencybased topochemical descriptor and augmented eccentric connectivity topochemical index an adjacencycumdistance based topochemical descriptor, were used for the present investigation. The values of the Wiener’s topochemical index, molecular connectivity topochemical index and augmented eccentric connectivity topochemical index for each of the 62 analogues comprising the data set were computed using an in house computer program. Resultant data was analyzed and suitable models were developed after identification of the active ranges. Subsequently, an activity was assigned to each analogue involved in the dataset using these models, which was then compared with the reported antitumor activity. Statistical significance of proposed models was further investigated using Chisquare test and intercorrelation analysis. Accuracy of prediction using proposed models was found to vary from 80 % to ~84%.
124 Topochemical Models for the prediction of 5HT6 binding affinity of 3ethyl1Hindoles
"... Relationship between the topochemical indices and 5HT6 binding affinity of 3ethyl1Hindoles has been investigated. Wiener’s topochemical index a distancebased topochemical descriptor, eccentric connectivity topochemical index and augmented eccentric connectivity topochemical index both adjacen ..."
Abstract
 Add to MetaCart
Relationship between the topochemical indices and 5HT6 binding affinity of 3ethyl1Hindoles has been investigated. Wiener’s topochemical index a distancebased topochemical descriptor, eccentric connectivity topochemical index and augmented eccentric connectivity topochemical index both adjacencycumdistance based topochemical descriptors were used for the present investigation. A dataset comprising of 26 analogues of 3ethyl1Hindoles was selected for the present study. The values of Wiener’s topochemical index, eccentric connectivity topochemical index and augmented eccentric connectivity topochemical index were computed for each of the 26 analogues using an inhouse computer program. Resultant data was analyzed and suitable models were developed after identification of the active ranges. Subsequently, a biological activity was assigned to each compound using these models, which was then compared with the reported 5HT6 binding affinity. Keywords Statistical significance of proposed models was Topochemical investigated using indices; intercorrelation Wiener’s analysis. topochemical Accuracy index; of prediction Eccentric connectivity of proposed models topochemical was found to index; be 81 84%. Augmented eccentric connectivity topochemical index; 5HT6 binding affinity; 3ethyl
Mathematical Simulations in Combinatorial Chemistry
, 1996
"... A novel technique for chemical synthesis in drug research is combinatorial chemistry, where usually a set of buildingblock molecules is attached to a core structure in all the combinatorially possible ways. The resulting set of compounds (called a library) can then be systematically screened for a ..."
Abstract
 Add to MetaCart
A novel technique for chemical synthesis in drug research is combinatorial chemistry, where usually a set of buildingblock molecules is attached to a core structure in all the combinatorially possible ways. The resulting set of compounds (called a library) can then be systematically screened for a desired biological activity. In this paper we discuss ways and limits of a mathematical simulation of this procedure. At first, two methods for selecting the buildingblocks from a given structure pool are presented with the objective to obtain only dissilimar library entries. Next an algorithm is described for the exhaustive and redundancyfree generation of a combinatorial library, illustrated by a singlestep and a multicomponent reaction. Finally equations for the enumeration of the library sizes are derived and the limits of the virtual combinatorial chemistry, i.e. purely in computer and without experiment, are discussed. 1