Jianzhong Liu

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A new method, using a combination of 4D-molecular similarity measures and cluster analysis to construct optimum QSAR models, is applied to a data set of 150 chemically diverse compounds to build optimum blood-brain barrier (BBB) penetration models. The complete data set is divided into subsets based on 4D-molecular similarity measures using cluster(More)
A training set of 55 antifungal p450 analogue inhibitors was used to construct receptor-independent four-dimensional quantitative structure-activity relationship (RI 4D-QSAR) models. Ten different alignments were used to build the models, and one alignment yields a significantly better model than the other alignments. Two different methodologies were used(More)
A 115 compound dataset for HSA binding is divided into the training set and the test set based on molecular similarity and cluster analyses. Both Kier-Hall valence connectivity indices and 4D-fingerprint similarity measures were applied to this dataset. Four different predictive schemes (SM, SA, SR, SC) were applied to the test set based on the similarity(More)
4D quantitative structure-activity relationship (QSAR) and 3D pharmacophore models were built and investigated for cytotoxicity using a training set of 25 lamellarins against human hormone dependent T47D breast cancer cells. Receptor-independent (RI) 4D QSAR models were first constructed from the exploration of eight possible receptor-binding alignments for(More)
In previous studies we have developed categorical QSAR models for predicting skin-sensitization potency based on 4D-fingerprint (4D-FP) descriptors and in vivo murine local lymph node assay (LLNA) measures. Only 4D-FP derived from the ground state (GMAX) structures of the molecules were used to build the QSAR models. In this study we have generated 4D-FP(More)
Membrane-interaction quantitative structure-activity relationship (MI-QSAR) models for two skin penetration enhancer data sets of 61 and 42 compounds were constructed and compared to QSAR models constructed for the same two data sets using only classic intramolecular QSAR descriptors. These two data sets involve skin penetration enhancement of(More)
rganizations are increasingly contending with a parallel and distributed software crisis [4]. In particular , the growing het-erogeneity of hardware architectures and diversity of communication platforms make it difficult to build parallel and distributed applications from scratch that are correct, portable, efficient, and inexpensive. Object-oriented(More)
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