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Structure-Aided Molecular Design
Ultimately, all the developments (formulations, numerical techniques, software packages, visualization procedures), described in the preceding...
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Defining molecular similarity and complementarity for drug design
The ultimate objective in molecular similarity research applied to drug design is to take a set of flexible and dissimilar active molecules, extract...
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DBMAKER: A set of programs to generate three-dimensional databases based upon user-specified criteria
DBMAKER is a program that, in conjunction with CONCORD, generates three-dimensional structural databases. Numerous user-defined parameters monitor...
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Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications
A new method is presented to calculate the Molecular Lipophilicity Potential (MLP). The method is validated by showing that the MLP thus generated on...
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Sample-distance partial least squares: PLS optimized for many variables, with application to CoMFA
Three-dimensional molecular modeling can provide an unlimited number m of structural properties. Comparative Molecular Field Analysis (CoMFA), for...
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The effect of physical organic properties on hydrophobic fields
Physical organic structural properties of small molecules and macromolecules such as bond count, branching and proximity between multiple polar...
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Rational Approaches Towards Protease Inhibition: Predicting the Binding of Thrombin Inhibitors
In this contribution a short introduction is given into some of the recent developments in rational methodologies that assist drug discovery. A...
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Extending the trend vector: The trend matrix and sample-based partial least squares
Trend vector analysis [Carhart, R.E. et al., J. Chem. Inf. Comput. Sci., 25 (1985) 64], in combination with topological descriptors such as atom...
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Use of the hydrogen bond potential function in a comparative molecular field analysis (CoMFA) on a set of benzodiazepines
The results of the GRID-Comparative Molecular Field Analysis (CoMFA) were compared with those of the SYBYL-CoMFA in a study of benzodiazepines. The...
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A PLS QSAR analysis using 3D generated aromatic descriptors of principal property type: Application to some dopamine D2 benzamide antagonists
A simple and computationally nonintensive technique based on principal component analysis of 3D fields to derive theoretical descriptors is...
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Inhibitors of prolyl endopeptidase: Characterization of the pharmacophoric pattern using conformational analysis and 3D-QSAR
A structure-activity study has been carried out on several compounds known as inhibitors of the serine protease prolyl endopeptidase. Conformational...
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CoMFA validation of the superposition of six classes of compounds which block GABA receptors non-competitively
Thirty-six compounds, representing six different structural classes of insecticides which are known to act at the γ-aminobutyric acid...
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Nonlinear dependence in comparative molecular field analysis
The applicability of the comparative molecular field analysis (CoMFA) approach to describe the nonlinear dependence of biological activity on...
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A comparison of progestin and androgen receptor binding using the CoMFA technique
A series of 48 steroids has been studied with the SYBYL QSAR module using Relative Binding Affinities (RBAs) to progesterone and androgen receptors...
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An exploration of a novel strategy for superposing several flexible molecules
This paper describes a computational strategy for the superposition of a set of flexible molecules. The combinatorial problems of searching...
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Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands
Comparative molecular field analysis (CoMFA) has been used as a three-dimensional quantitative structure-activity relationship (QSAR) method to...
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QSAR of conformationally flexible molecules: Comparative Molecular Field Analysis of protein-tyrosine kinase inhibitors
Comparative Molecular Field Analysis (CoMFA) has been applied to a study of quantitative structureactivity relationships (QSAR) of conformationally...
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Using 3-D Similarity Searching to Develop Synthetic Targets
One of the key challenges facing the medicinal chemist is converting data obtained from X-ray crystallography, biological screening, and mechanism...
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HINT: A new method of empirical hydrophobic field calculation for CoMFA
An empirical hydrophobic field-like 3D function has been calculated with the program HINT (hydrophobic interactions) and imported into the SYBYL...
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3-D QSAR analysis of steroid/protein interactions: The use of difference maps
The approach to use difference maps depicting differences in 3-D QSAR coefficients of different biological activities to analyze and monitor...