GOLPE program

The PathFinder descriptors were pretreated using block-unweighted (BUW) scales, as available in the Golpe program [7], using the following BUW scales ... 

Score and loading plots are interconnected so that any descriptor change in the loading plot is reflected by changes in the position of compounds in the score plot. Pairwise comparison can be made directly with interactive plots as developed in the Golpe program, and the relative contributions to the property imder study is shown in the related descriptors space. 

In order to optimise the in vitro profile, we focused our attention on the nature of the substituent at N-1 and a quantitative structure-activity study was performed on a series of N-1 alkyl derivatives. After selection of variables, the affinity for the CCK-B receptor was related to the calculated values of both lipophilicity [26] and molar refractivity [27] of the substituent and the following equation was derived using PLS analysis implemented in program GOLPE [28] (all parameters are referred to the substituents at N-1) ... 

A PCA (36) can be performed on the frill matrix. Because of the structure of the matrix, one can also apply hierarchical PCA methods, such as CPCA (37), to each block. CPCA provides information about the relative importance of each block, i.e., each probe. In addition, the cut-out tool, available in the program GOLPE (38), also offers the possibility to focus the CPCA on a particular region of a binding site. 

The use of additional (or other) fields than the default steric and electronic fields of the original CoMFA method, together with PLS analysis or GOLPE, is quite common as a valuable extension of the CoMFA program, but it also constitutes an alternative to the relatively expensive commercial software. A combination of shape, lipophilic, steric, and electrostatic potentials in comparative analyses was termed comparative molecular potential analysis (CoMPA) [1014],... 

Several cross-validation techniques are readily implemented in GOLPE (generating optimal linear PLS estimations). This program performs chemo-metric analyses on GRID and CoMFA fields, and it can be used to further refine the PLS model. In the two-random-groups cross-validation procedure,... 

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