Computer-assisted molecular structure

Van drie, J.H., Weininger, D., and Martin, Y.C. ALADDIN an integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures./. Comput.-Aided Mol. Des. 1998, 3, 225-251. 

We determined the structure of human PNP by x-ray crystallography and used these results in combination with computer-assisted molecular modeling to design inhibitor candidates. We examined how well the shape and chemical... 

Visualization and analysis of structures, molecular properties (thermodynamics, reactivity, spectroscopy), and molecular interactions, based on a theoretical means for predicting the structures and properties of molecules and complexes (see computer-assisted molecular design). 

CONTENTS Introduction to the Series An Editor s Foreword, Albert Padwa. Preface, Bruce E. Maryanoff and Cynthia A. Maryanoff. Computer Assisted Molecular Design Related to the Protein Kinase C Receptor, Paul A. Wenderand Cynthia M. Cribbs. Chemistry and Biology of the Immunosuppressant (-)-FK-506, Ichiro Shinkai and Nolan H. Sigal. The Development of Ketorolac Impact on Pyrrole Chemistry and on Pain Therapy, Joseph M. Muchowski. Application of Silicon Chemistry in the Corticosteroid Field, Douglas A. Livingston. Hu-perzine A-A Possible Lead Structure in the Treatment of Alzheimers Disease, Alan P. Kozikowski, X.C, Tang and Israel Hanin. Mechanism-Based-Dual-Action Cephalosporins, Harry A. Albrecht and James G. Christenson. Some Thoughts on Enzyme Inhibitors and the Quiescent Affinity Label Concept, Mien Krantz Index. 

Structures 13C, 2H and 2H NMR spectroscopy (T2 relaxation times, signal intensity ratio versus generation) rheology studies electron microscopy computer-assisted molecular simulations, comparison to CPK models electrospray mass spectroscopy fluorescence probe analysis. 

Computer-assisted molecular design based on three-dimensional disposition of chemical features defining a pharmacophore bioactivities of hypothetical structures predicted based on their fit to models derived from known compounds. Silicon Graphics. 

Once an enzyme or receptor has been identified, ideally it should be isolated and characterized. A three-dimensional structure is very useful and can be determined from X-ray crystallography, NMR or by some other means which may include computer-assisted molecular modeling. The mechanism for the normal catalytic activity of the enzyme should be understood. This includes knowing the natural substrates, any natural inhibitors, and any coenzyme requirements. An i n vitro assay method must be developed to quantitatively test the effectiveness of potential inhibitors. At this point molecular modeling techniques can be used in the design process. 

Over 80% of the listings in Table 2 use a quantum mechanical approach to molecular modeling. None of the top ranking articles in Table 2 (or 1) deals directly with quantitative structure-activity relationships (QSAR), computer graphics, or computer-assisted molecular design (CAMD). ... 

ALADDIN An Integrated Tool for Computer-Assisted Molecular Design and Pharmacophore Recognition from Geometric, Stetic, and Substructure Searching of Three-Dimensional Molecular Structures. 

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