Molecular receptors INDEX

Montanari, C.A., Tlite, M.S., Beezer, A.E. and Mitchell, J.C. (1996). Determination of Receptor-Bound Drug Conformations by QSAR Using Flexible Fitting to Derive a Molecular Similarity Index. J.Comput.Aid.Molec.Des., 10, 67-73. 

A variety of parameters are included into the QSAR equation. Log P is a commonly used parameter and is obtained from Medchem or estimated using the CLOGP3 computer program. Molecular weight is calculated. In interspecies models the LD50 or LC50 value is incorporated as a typical parameter. Molecular connectivity indexes, electronic charge distributions, and kappa environmental descriptors have been proven as powerful predictors of toxicity. The efficacy of these values lies in the fact that each of these parameters describes a molecule in a fashion similar to that actually seen by the molecular receptors that initiate a toxic response. Substructural keys are identified with the help of the MOLSTAC substructural key system. MOLSTAC consists of five classes of descriptors ... 

NA, not available HR, hormone receptor RT-PCR, reverse transcriptase polymerase chain reaction FFPE, formalin-fixed paraffin-embedded MCI, molecular grade index. 

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. 

A second application of the index is its use to predict candidate molecules to fill molecular cavities. With the increasing use of molecular graphics, the fit, docking, or intercalation of molecules into cavities in macromolecular simulations becomes an important consideration in drug design. The visualizations of proposed receptor sites, enzyme active sites, and other cavities and spaces of interest in macromolecules make it possible to make measurements of the dimensions of a cavity. Of course, the validity of these images depends on the quality of the input data and the assumptions attending the calculations. If the visualized details of a cavity are to be believed, then there is certainly some interest in what molecules may fit that cavity or some part of it. 

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